Preaspterpenacid acid ii (C25H42O2)

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)CO)C

InChI

InChI=1S/C25H42O2/c1-15(2)18-9-10-22(5)12-19-16(3)8-11-23-17(4)6-7-21(23)24(23,14-26)25(19,27)13-20(18)22/h15-21,26-27H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21+,22+,23-,24-,25+/m0/s1

InChIKey

TXPAICIGWPMOFA-WFXAGTFYSA-N

Compound name

(1R,2S,3R,6S,7S,10S,11R,13R,16R,17S)-2-(hydroxymethyl)-6,10,13-trimethyl-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]+	375.325756	189.0
[M+Na]+	397.307698	194.6
[M-H]-	373.311204	193.9
[M+NH4]+	392.352303	208.1
[M+K]+	413.281638	188.9
[M+H-H2O]+	357.315740	186.5
[M+HCOO]-	419.316681	192.8
[M+CH3COO]-	433.332331	196.1
[M+Na-2H]-	395.293146	186.2
[M]+	374.31793142	185.2
[M]-	374.31902858	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.325756

189.0

[M+Na]+

397.307698

194.6

[M-H]-

373.311204

193.9

[M+NH4]+

392.352303

208.1

[M+K]+

413.281638

188.9

[M+H-H2O]+

357.315740

186.5

[M+HCOO]-

419.316681

192.8

[M+CH3COO]-

433.332331

196.1

[M+Na-2H]-

395.293146

186.2

[M]+

374.31793142

185.2

[M]-

374.31902858

185.2

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

Preaspterpenacid acid ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe