PubChemLite - 54668-67-6 (C24H40O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C24H40O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h6,16,18-22,25-26H,4-5,7-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,23+,24-/m1/s1

InChIKey

YRMMDRYFJOUBOL-OLSVQSNTSA-N

Compound name

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

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]+	361.31011	194.3
[M+Na]+	383.29205	201.6
[M+NH4]+	378.33665	206.1
[M+K]+	399.26599	192.1
[M-H]-	359.29555	196.2
[M+Na-2H]-	381.27750	194.8
[M]+	360.30228	196.0
[M]-	360.30338	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.31011

194.3

[M+Na]+

383.29205

201.6

[M+NH4]+

378.33665

206.1

[M+K]+

399.26599

192.1

[M-H]-

359.29555

196.2

[M+Na-2H]-

381.27750

194.8

[M]+

360.30228

196.0

[M]-

360.30338

196.0

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

54668-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe