CID 76960910

Verodoxin

Structural Information

Molecular Formula
C31H46O10
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([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)OC)O
InChI
InChI=1S/C31H46O10/c1-16-25(34)27(37-4)26(35)28(40-16)41-19-7-9-29(2)18(12-19)5-6-21-20(29)8-10-30(3)24(17-11-23(33)38-14-17)22(39-15-32)13-31(21,30)36/h11,15-16,18-22,24-28,34-36H,5-10,12-14H2,1-4H3/t16-,18-,19+,20+,21-,22+,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChIKey
XKWTVJAWBRFKLO-KZVRXWHRSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

578.3091 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.31638 231.5
[M+Na]+ 601.29832 233.2
[M-H]- 577.30182 238.0
[M+NH4]+ 596.34292 242.1
[M+K]+ 617.27226 232.4
[M+H-H2O]+ 561.30636 226.9
[M+HCOO]- 623.30730 229.0
[M+CH3COO]- 637.32295 253.5
[M+Na-2H]- 599.28377 225.9
[M]+ 578.30855 229.4
[M]- 578.30965 229.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe