26-oxolanosterol (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1

InChIKey

YVJWSYCNRKXINY-AZIDVCJLSA-N

Compound name

(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal

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]+	441.372696	213.2
[M+Na]+	463.354638	216.9
[M-H]-	439.358144	215.0
[M+NH4]+	458.399243	234.6
[M+K]+	479.328578	209.7
[M+H-H2O]+	423.362680	207.2
[M+HCOO]-	485.363621	216.9
[M+CH3COO]-	499.379271	234.6
[M+Na-2H]-	461.340086	208.4
[M]+	440.36487142	208.6
[M]-	440.36596858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.372696

213.2

[M+Na]+

463.354638

216.9

[M-H]-

439.358144

215.0

[M+NH4]+

458.399243

234.6

[M+K]+

479.328578

209.7

[M+H-H2O]+

423.362680

207.2

[M+HCOO]-

485.363621

216.9

[M+CH3COO]-

499.379271

234.6

[M+Na-2H]-

461.340086

208.4

[M]+

440.36487142

208.6

[M]-

440.36596858

208.6

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

26-oxolanosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe