PubChemLite - Chembl2204434 (C30H50O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(C(=C)C)OO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C

InChI

InChI=1S/C30H50O3/c1-19(2)22(33-32)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(31)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1

InChIKey

MNBULVJBKRSNLP-GSYFYXRESA-N

Compound name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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]+	459.38328	212.5
[M+Na]+	481.36522	215.6
[M-H]-	457.36872	214.8
[M+NH4]+	476.40982	228.9
[M+K]+	497.33916	212.4
[M+H-H2O]+	441.37326	209.1
[M+HCOO]-	503.37420	210.8
[M+CH3COO]-	517.38985	236.3
[M+Na-2H]-	479.35067	208.4
[M]+	458.37545	211.4
[M]-	458.37655	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

212.5

[M+Na]+

481.36522

215.6

[M-H]-

457.36872

214.8

[M+NH4]+

476.40982

228.9

[M+K]+

497.33916

212.4

[M+H-H2O]+

441.37326

209.1

[M+HCOO]-

503.37420

210.8

[M+CH3COO]-

517.38985

236.3

[M+Na-2H]-

479.35067

208.4

[M]+

458.37545

211.4

[M]-

458.37655

211.4

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

Chembl2204434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe