CID 171990406

[c151, manac4]hassallidin d

Structural Information

Molecular Formula
C88H131N11O37
SMILES
CCCCCCCCCCCCC(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)CC4=CC=C(C=C4)O)C)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C88H131N11O37/c1-13-15-16-17-18-19-20-21-22-23-24-59(133-87-72(116)73(58(110)39-127-87)136-86-67(91-45(7)103)71(115)69(113)60(38-100)134-86)70(114)84(124)97-65(42(4)102)81(121)98-66-43(5)128-85(125)57(36-51-27-31-53(109)32-28-51)95-83(123)68(44(6)129-88-76(132-49(11)107)75(131-48(10)106)74(130-47(9)105)61(135-88)40-126-46(8)104)99(12)63(112)37-90-77(117)55(33-34-62(89)111)93-78(118)54(14-2)92-79(119)56(35-50-25-29-52(108)30-26-50)94-80(120)64(41(3)101)96-82(66)122/h14,25-32,41-44,55-61,64-76,86-88,100-102,108-110,113-116H,13,15-24,33-40H2,1-12H3,(H2,89,111)(H,90,117)(H,91,103)(H,92,119)(H,93,118)(H,94,120)(H,95,123)(H,96,122)(H,97,124)(H,98,121)
InChIKey
QXEPQKFJJDETLT-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-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-3,18-bis[(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

1933.8707 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1934.8780 388.2
[M+Na]+ 1956.8599 382.8
[M-H]- 1932.8634 394.2
[M+NH4]+ 1951.9045 385.0
[M+K]+ 1972.8339 366.8
[M+H-H2O]+ 1916.8680 363.8
[M+HCOO]- 1978.8689 382.7
[M+CH3COO]- 1992.8846 382.0
[M+Na-2H]- 1954.8454 416.1
[M]+ 1933.8702 374.7
[M]- 1933.8712 374.7
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.