PubChemLite - 24s-oh-7-dhc (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7-8,17-18,20,22-25,28-29H,6,9-16H2,1-5H3/t18-,20+,22-,23+,24+,25+,26+,27-/m1/s1

InChIKey

JZCPTPIGOKTFQQ-ADYUQSCBSA-N

Compound name

(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-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]+	401.34142	207.1
[M+Na]+	423.32336	208.3
[M-H]-	399.32686	207.6
[M+NH4]+	418.36796	225.3
[M+K]+	439.29730	202.3
[M+H-H2O]+	383.33140	201.1
[M+HCOO]-	445.33234	210.5
[M+CH3COO]-	459.34799	225.6
[M+Na-2H]-	421.30881	201.0
[M]+	400.33359	200.7
[M]-	400.33469	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

207.1

[M+Na]+

423.32336

208.3

[M-H]-

399.32686

207.6

[M+NH4]+

418.36796

225.3

[M+K]+

439.29730

202.3

[M+H-H2O]+

383.33140

201.1

[M+HCOO]-

445.33234

210.5

[M+CH3COO]-

459.34799

225.6

[M+Na-2H]-

421.30881

201.0

[M]+

400.33359

200.7

[M]-

400.33469

200.7

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

24s-oh-7-dhc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe