24-ketolanosterol (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h19-21,25-26,32H,9-18H2,1-8H3/t20-,21-,25?,26+,28-,29-,30+/m1/s1

InChIKey

AYMWZBOCZLGLTB-NILJVUHNSA-N

Compound name

(6R)-6-[(3S,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-methylheptan-3-one

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]+	443.388346	213.8
[M+Na]+	465.370288	216.7
[M-H]-	441.373794	215.4
[M+NH4]+	460.414893	234.9
[M+K]+	481.344228	210.8
[M+H-H2O]+	425.378330	208.3
[M+HCOO]-	487.379271	216.2
[M+CH3COO]-	501.394921	236.8
[M+Na-2H]-	463.355736	207.9
[M]+	442.38052142	209.3
[M]-	442.38161858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

213.8

[M+Na]+

465.370288

216.7

[M-H]-

441.373794

215.4

[M+NH4]+

460.414893

234.9

[M+K]+

481.344228

210.8

[M+H-H2O]+

425.378330

208.3

[M+HCOO]-

487.379271

216.2

[M+CH3COO]-

501.394921

236.8

[M+Na-2H]-

463.355736

207.9

[M]+

442.38052142

209.3

[M]-

442.38161858

209.3

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

24-ketolanosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe