CID 3042003

Corotoxigenin-rhamnose

Structural Information

Molecular Formula
C29H42O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O
InChI
InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29?/m0/s1
InChIKey
QITDIWRKOXBKAM-NRGHVDRHSA-N
Compound name
(3S,5S,8R,9S,10R,13R,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

534.2829 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29018 223.3
[M+Na]+ 557.27212 225.3
[M-H]- 533.27562 228.9
[M+NH4]+ 552.31672 235.1
[M+K]+ 573.24606 223.0
[M+H-H2O]+ 517.28016 218.9
[M+HCOO]- 579.28110 220.1
[M+CH3COO]- 593.29675 227.3
[M+Na-2H]- 555.25757 218.0
[M]+ 534.28235 217.3
[M]- 534.28345 217.3
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.