31-norcycloartanol (C29H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCCC(C)C)C

InChI

InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1

InChIKey

RXPPOAQPYLFCAS-WXPWFURYSA-N

Compound name

(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[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]+	415.393446	205.4
[M+Na]+	437.375388	208.5
[M-H]-	413.378894	209.1
[M+NH4]+	432.419993	222.6
[M+K]+	453.349328	204.1
[M+H-H2O]+	397.383430	199.8
[M+HCOO]-	459.384371	206.5
[M+CH3COO]-	473.400021	210.8
[M+Na-2H]-	435.360836	200.8
[M]+	414.38562142	202.7
[M]-	414.38671858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.393446

205.4

[M+Na]+

437.375388

208.5

[M-H]-

413.378894

209.1

[M+NH4]+

432.419993

222.6

[M+K]+

453.349328

204.1

[M+H-H2O]+

397.383430

199.8

[M+HCOO]-

459.384371

206.5

[M+CH3COO]-

473.400021

210.8

[M+Na-2H]-

435.360836

200.8

[M]+

414.38562142

202.7

[M]-

414.38671858

202.7

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

31-norcycloartanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe