Preasperterpenoid a (C25H40)

Structural Information

Molecular Formula

SMILES

CC1=C2C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3[C@H]5C[C@]5([C@@H]2CC1)C)C(C)C)C)C

InChI

InChI=1S/C25H40/c1-15(2)17-9-10-23(4)11-12-24(5)13-18-16(3)7-8-19(18)25(6)14-20(25)22(24)21(17)23/h15,17,19-22H,7-14H2,1-6H3/t17-,19-,20-,21+,22+,23+,24-,25+/m1/s1

InChIKey

LJBOQHBHJKFMQV-OMNLMRHKSA-N

Compound name

(1S,2R,4R,5S,11R,14S,17R,18S)-4,8,11,14-tetramethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene

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]+	341.320276	183.8
[M+Na]+	363.302218	190.7
[M-H]-	339.305724	190.9
[M+NH4]+	358.346823	204.3
[M+K]+	379.276158	184.5
[M+H-H2O]+	323.310260	180.2
[M+HCOO]-	385.311201	191.6
[M+CH3COO]-	399.326851	192.4
[M+Na-2H]-	361.287666	180.8
[M]+	340.31245142	180.8
[M]-	340.31354858	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.320276

183.8

[M+Na]+

363.302218

190.7

[M-H]-

339.305724

190.9

[M+NH4]+

358.346823

204.3

[M+K]+

379.276158

184.5

[M+H-H2O]+

323.310260

180.2

[M+HCOO]-

385.311201

191.6

[M+CH3COO]-

399.326851

192.4

[M+Na-2H]-

361.287666

180.8

[M]+

340.31245142

180.8

[M]-

340.31354858

180.8

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

Preasperterpenoid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe