Gratiogenin (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C

InChI

InChI=1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1

InChIKey

DJFUSGZOFOKWFY-HVNJZMCDSA-N

Compound name

(3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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]+	473.362536	213.5
[M+Na]+	495.344478	219.7
[M-H]-	471.347984	218.7
[M+NH4]+	490.389083	235.5
[M+K]+	511.318418	214.4
[M+H-H2O]+	455.352520	209.8
[M+HCOO]-	517.353461	214.9
[M+CH3COO]-	531.369111	236.3
[M+Na-2H]-	493.329926	212.1
[M]+	472.35471142	210.1
[M]-	472.35580858	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

213.5

[M+Na]+

495.344478

219.7

[M-H]-

471.347984

218.7

[M+NH4]+

490.389083

235.5

[M+K]+

511.318418

214.4

[M+H-H2O]+

455.352520

209.8

[M+HCOO]-

517.353461

214.9

[M+CH3COO]-

531.369111

236.3

[M+Na-2H]-

493.329926

212.1

[M]+

472.35471142

210.1

[M]-

472.35580858

210.1

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

Gratiogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe