CID 440713

15270-30-1

Structural Information

Molecular Formula
C24H32O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
MUOHJTRCBBDUOW-QXYWQCSFSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

217
References

990
Patents

448.20972 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.21700 202.8
[M+Na]+ 471.19894 205.3
[M-H]- 447.20244 204.5
[M+NH4]+ 466.24354 213.4
[M+K]+ 487.17288 202.5
[M+H-H2O]+ 431.20698 197.2
[M+HCOO]- 493.20792 203.2
[M+CH3COO]- 507.22357 226.2
[M+Na-2H]- 469.18439 199.2
[M]+ 448.20917 197.0
[M]- 448.21027 197.0
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