CID 53480447

Cortolone-3-glucuronide

Structural Information

Molecular Formula
C27H42O11
SMILES
CC12CC(CCC1CCC3C2C(=O)CC4(C3CCC4(C(CO)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H42O11/c1-25-9-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)5-3-12(25)4-6-14-15-7-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14?,15?,17?,18?,19-,20-,21+,22-,24+,25?,26?,27?/m0/s1
InChIKey
OKNSFVSKHQJVRN-XAYCFROHSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

542.2727 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.27998 223.4
[M+Na]+ 565.26192 223.3
[M-H]- 541.26542 220.7
[M+NH4]+ 560.30652 232.4
[M+K]+ 581.23586 222.8
[M+H-H2O]+ 525.26996 220.6
[M+HCOO]- 587.27090 214.5
[M+CH3COO]- 601.28655 242.2
[M+Na-2H]- 563.24737 242.9
[M]+ 542.27215 216.5
[M]- 542.27325 216.5
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