PubChemLite - Chebi:188922 (C28H50O)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)C[C@@H](C(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)O

InChI

InChI=1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?/m0/s1

InChIKey

XCYIMZFGSRPMQH-YVXPVVMSSA-N

Compound name

(3S)-2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dimethylheptan-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]+	403.39345	211.3
[M+Na]+	425.37539	209.3
[M-H]-	401.37889	211.5
[M+NH4]+	420.41999	229.4
[M+K]+	441.34933	203.8
[M+H-H2O]+	385.38343	204.9
[M+HCOO]-	447.38437	211.5
[M+CH3COO]-	461.40002	229.2
[M+Na-2H]-	423.36084	202.0
[M]+	402.38562	201.2
[M]-	402.38672	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.39345

211.3

[M+Na]+

425.37539

209.3

[M-H]-

401.37889

211.5

[M+NH4]+

420.41999

229.4

[M+K]+

441.34933

203.8

[M+H-H2O]+

385.38343

204.9

[M+HCOO]-

447.38437

211.5

[M+CH3COO]-

461.40002

229.2

[M+Na-2H]-

423.36084

202.0

[M]+

402.38562

201.2

[M]-

402.38672

201.2

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

Chebi:188922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe