CID 122281

Estriol 16-glucuronide

Structural Information

Molecular Formula
C24H32O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKey
FQYGGFDZJFIDPU-JRSYHJKYSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

37
References

194
Patents

464.20462 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.21190 205.3
[M+Na]+ 487.19384 207.8
[M-H]- 463.19734 205.9
[M+NH4]+ 482.23844 214.7
[M+K]+ 503.16778 205.6
[M+H-H2O]+ 447.20188 200.2
[M+HCOO]- 509.20282 204.2
[M+CH3COO]- 523.21847 228.7
[M+Na-2H]- 485.17929 201.4
[M]+ 464.20407 199.9
[M]- 464.20517 199.9
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