118316-12-4 (C23H37NO2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC#N)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C23H37NO2/c1-14(8-11-24)17-4-5-18-21-19(7-10-23(17,18)3)22(2)9-6-16(25)12-15(22)13-20(21)26/h14-21,25-26H,4-10,12-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1

InChIKey

IYRKNDIHBKVMOV-KHLWDBHXSA-N

Compound name

(3R)-3-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanenitrile

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]+	360.289716	191.4
[M+Na]+	382.271658	199.1
[M-H]-	358.275164	192.7
[M+NH4]+	377.316263	210.1
[M+K]+	398.245598	186.6
[M+H-H2O]+	342.279700	180.7
[M+HCOO]-	404.280641	194.4
[M+CH3COO]-	418.296291	197.5
[M+Na-2H]-	380.257106	188.3
[M]+	359.28189142	179.0
[M]-	359.28298858	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.289716

191.4

[M+Na]+

382.271658

199.1

[M-H]-

358.275164

192.7

[M+NH4]+

377.316263

210.1

[M+K]+

398.245598

186.6

[M+H-H2O]+

342.279700

180.7

[M+HCOO]-

404.280641

194.4

[M+CH3COO]-

418.296291

197.5

[M+Na-2H]-

380.257106

188.3

[M]+

359.28189142

179.0

[M]-

359.28298858

179.0

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

118316-12-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe