PubChemLite - Had-glucuronide (C25H34O9)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C(=C1CCC3C2CC[C@]4(C3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1

InChIKey

JIKFCHILHFFTSH-NRIFOQJISA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.22756	208.6
[M+Na]+	501.20950	211.4
[M-H]-	477.21300	210.8
[M+NH4]+	496.25410	220.5
[M+K]+	517.18344	209.3
[M+H-H2O]+	461.21754	203.7
[M+HCOO]-	523.21848	207.4
[M+CH3COO]-	537.23413	234.4
[M+Na-2H]-	499.19495	204.7
[M]+	478.21973	203.1
[M]-	478.22083	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.22756

208.6

[M+Na]+

501.20950

211.4

[M-H]-

477.21300

210.8

[M+NH4]+

496.25410

220.5

[M+K]+

517.18344

209.3

[M+H-H2O]+

461.21754

203.7

[M+HCOO]-

523.21848

207.4

[M+CH3COO]-

537.23413

234.4

[M+Na-2H]-

499.19495

204.7

[M]+

478.21973

203.1

[M]-

478.22083

203.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Had-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe