CID 42621273

11-hydroxyprogesterone 11-glucuronide

Structural Information

Molecular Formula
C27H38O9
SMILES
CC(=O)[C@H]1CCC2[C@@]1(CC(C3C2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1
InChIKey
WVTMNZAPPOMZST-UCMXSJKRSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

8
Patents

506.2516 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.25888 216.1
[M+Na]+ 529.24082 217.7
[M-H]- 505.24432 217.9
[M+NH4]+ 524.28542 226.8
[M+K]+ 545.21476 216.0
[M+H-H2O]+ 489.24886 211.5
[M+HCOO]- 551.24980 213.2
[M+CH3COO]- 565.26545 241.2
[M+Na-2H]- 527.22627 210.4
[M]+ 506.25105 210.6
[M]- 506.25215 210.6
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

No patent data available for this compound.