PubChemLite - 32-oxolanosterol (C30H48O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

PGGIMLIQOHYFIS-PUXRVUTHSA-N

Compound name

(3S,5R,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carbaldehyde

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]+	441.37270	213.2
[M+Na]+	463.35464	216.9
[M-H]-	439.35814	215.0
[M+NH4]+	458.39924	234.6
[M+K]+	479.32858	209.7
[M+H-H2O]+	423.36268	207.2
[M+HCOO]-	485.36362	216.9
[M+CH3COO]-	499.37927	234.6
[M+Na-2H]-	461.34009	208.4
[M]+	440.36487	208.6
[M]-	440.36597	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

213.2

[M+Na]+

463.35464

216.9

[M-H]-

439.35814

215.0

[M+NH4]+

458.39924

234.6

[M+K]+

479.32858

209.7

[M+H-H2O]+

423.36268

207.2

[M+HCOO]-

485.36362

216.9

[M+CH3COO]-

499.37927

234.6

[M+Na-2H]-

461.34009

208.4

[M]+

440.36487

208.6

[M]-

440.36597

208.6

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

32-oxolanosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe