CID 171990243

[c181, manac4]hassallidin c

Structural Information

Molecular Formula
C88H140N12O36
SMILES
CCCCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C88H140N12O36/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-30-59(133-87-72(116)73(58(110)41-127-87)136-86-67(92-47(7)104)71(115)69(113)60(40-101)134-86)70(114)84(124)98-65(44(4)103)81(121)99-66-45(5)128-85(125)56(29-27-28-37-89)95-83(123)68(46(6)129-88-76(132-51(11)108)75(131-50(10)107)74(130-49(9)106)61(135-88)42-126-48(8)105)100(12)63(112)39-91-77(117)55(35-36-62(90)111)94-78(118)54(14-2)93-79(119)57(38-52-31-33-53(109)34-32-52)96-80(120)64(43(3)102)97-82(66)122/h14,31-34,43-46,55-61,64-76,86-88,101-103,109-110,113-116H,13,15-30,35-42,89H2,1-12H3,(H2,90,111)(H,91,117)(H,92,104)(H,93,119)(H,94,118)(H,95,123)(H,96,120)(H,97,122)(H,98,124)(H,99,121)
InChIKey
BATQNGYBCTWCGX-UHFFFAOYSA-N
Compound name
[6-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyoctadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1940.9493 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1941.9566 393.3
[M+Na]+ 1963.9385 385.5
[M-H]- 1939.9420 397.9
[M+NH4]+ 1958.9831 388.8
[M+K]+ 1979.9125 371.2
[M+H-H2O]+ 1923.9466 368.7
[M+HCOO]- 1985.9475 386.4
[M+CH3COO]- 1999.9632 385.7
[M+Na-2H]- 1961.9240 422.2
[M]+ 1940.9488 374.6
[M]- 1940.9498 374.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.