CID 171990477

[c181, manac3]hassallidin c

Structural Information

Molecular Formula
C86H138N12O35
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)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C86H138N12O35/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-29-57(130-85-70(113)72(56(107)40-125-85)133-84-65(90-46(7)102)69(112)67(110)58(39-99)131-84)68(111)82(122)96-63(43(4)101)79(119)97-64-44(5)126-83(123)54(28-26-27-36-87)93-81(121)66(45(6)127-86-71(114)74(129-49(10)105)73(128-48(9)104)59(132-86)41-124-47(8)103)98(11)61(109)38-89-75(115)53(34-35-60(88)108)92-76(116)52(13-2)91-77(117)55(37-50-30-32-51(106)33-31-50)94-78(118)62(42(3)100)95-80(64)120/h13,30-33,42-45,53-59,62-74,84-86,99-101,106-107,110-114H,12,14-29,34-41,87H2,1-11H3,(H2,88,108)(H,89,115)(H,90,102)(H,91,117)(H,92,116)(H,93,121)(H,94,118)(H,95,120)(H,96,122)(H,97,119)
InChIKey
YWXZEBOJGRNXBH-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-diacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1898.9387 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1899.9460 388.0
[M+Na]+ 1921.9279 380.8
[M-H]- 1897.9314 391.8
[M+NH4]+ 1916.9725 383.6
[M+K]+ 1937.9019 366.8
[M+H-H2O]+ 1881.9360 363.9
[M+HCOO]- 1943.9369 381.3
[M+CH3COO]- 1957.9526 380.7
[M+Na-2H]- 1919.9134 416.8
[M]+ 1898.9382 370.1
[M]- 1898.9392 370.1
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.