1635-20-7 (C22H36O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H36O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-20(14,3)19(16)18(25)11-21(17,4)22(12,26)13(2)23/h12,14-19,24-26H,5-11H2,1-4H3/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+/m1/s1

InChIKey

OACVNSOUPWYEBL-JZOCASSUSA-N

Compound name

1-[(3S,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

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]+	365.268626	190.8
[M+Na]+	387.250568	195.6
[M-H]-	363.254074	191.0
[M+NH4]+	382.295173	212.2
[M+K]+	403.224508	189.9
[M+H-H2O]+	347.258610	186.8
[M+HCOO]-	409.259551	193.9
[M+CH3COO]-	423.275201	214.1
[M+Na-2H]-	385.236016	188.4
[M]+	364.26080142	183.3
[M]-	364.26189858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.268626

190.8

[M+Na]+

387.250568

195.6

[M-H]-

363.254074

191.0

[M+NH4]+

382.295173

212.2

[M+K]+

403.224508

189.9

[M+H-H2O]+

347.258610

186.8

[M+HCOO]-

409.259551

193.9

[M+CH3COO]-

423.275201

214.1

[M+Na-2H]-

385.236016

188.4

[M]+

364.26080142

183.3

[M]-

364.26189858

183.3

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

1635-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe