CID 160638

Estriol-3-glucuronide

Structural Information

Molecular Formula
C24H32O9
SMILES
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)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/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/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
UZKIAJMSMKLBQE-WTSDUJKYSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

233
Patents

464.20462 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.211896 205.3
[M+Na]+ 487.193838 207.8
[M-H]- 463.197344 205.9
[M+NH4]+ 482.238443 214.7
[M+K]+ 503.167778 205.6
[M+H-H2O]+ 447.201880 200.2
[M+HCOO]- 509.202821 204.2
[M+CH3COO]- 523.218471 228.7
[M+Na-2H]- 485.179286 201.4
[M]+ 464.20407142 199.9
[M]- 464.20516858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.