PubChemLite - Preaspterpenacid acid i (C25H42O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]23[C@H](CC[C@H]2[C@@]3([C@@]4([C@@H]1C[C@]5(CC[C@@H]([C@@H]5C4)C(C)C)C)O)C)C

InChI

InChI=1S/C25H42O/c1-15(2)18-10-11-22(5)13-19-16(3)9-12-24-17(4)7-8-21(24)23(24,6)25(19,26)14-20(18)22/h15-21,26H,7-14H2,1-6H3/t16-,17-,18+,19+,20-,21-,22+,23-,24-,25+/m0/s1

InChIKey

NSHZOWJAHBYWHH-ZHJPMIONSA-N

Compound name

(1R,2S,3R,6S,7S,10S,11R,13R,16R,17S)-2,6,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecan-1-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]+	359.33086	186.0
[M+Na]+	381.31280	192.0
[M-H]-	357.31630	192.1
[M+NH4]+	376.35740	206.3
[M+K]+	397.28674	186.3
[M+H-H2O]+	341.32084	182.9
[M+HCOO]-	403.32178	191.0
[M+CH3COO]-	417.33743	193.7
[M+Na-2H]-	379.29825	182.9
[M]+	358.32303	182.2
[M]-	358.32413	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.33086

186.0

[M+Na]+

381.31280

192.0

[M-H]-

357.31630

192.1

[M+NH4]+

376.35740

206.3

[M+K]+

397.28674

186.3

[M+H-H2O]+

341.32084

182.9

[M+HCOO]-

403.32178

191.0

[M+CH3COO]-

417.33743

193.7

[M+Na-2H]-

379.29825

182.9

[M]+

358.32303

182.2

[M]-

358.32413

182.2

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

Preaspterpenacid acid i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe