PubChemLite - Ophiobolin f (C25H42O)

Structural Information

Molecular Formula

SMILES

C/C/1=C/C[C@H]2[C@H](CC[C@@]2(C[C@H]3[C@@H]1CC[C@@]3(C)O)C)[C@@H](C)CCC=C(C)C

InChI

InChI=1S/C25H42O/c1-17(2)8-7-9-18(3)20-12-14-24(5)16-23-21(13-15-25(23,6)26)19(4)10-11-22(20)24/h8,10,18,20-23,26H,7,9,11-16H2,1-6H3/b19-10-/t18-,20+,21+,22-,23-,24+,25+/m0/s1

InChIKey

JNYWQVTXIGGOTC-AIKDQUDGSA-N

Compound name

(1R,3S,4R,7S,8Z,11S,12R)-1,4,8-trimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-4-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	205.8
[M+Na]+	381.31280	209.0
[M-H]-	357.31630	206.9
[M+NH4]+	376.35740	215.3
[M+K]+	397.28674	206.7
[M+H-H2O]+	341.32084	202.0
[M+HCOO]-	403.32178	209.5
[M+CH3COO]-	417.33743	237.6
[M+Na-2H]-	379.29825	197.7
[M]+	358.32303	203.5
[M]-	358.32413	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.33086

205.8

[M+Na]+

381.31280

209.0

[M-H]-

357.31630

206.9

[M+NH4]+

376.35740

215.3

[M+K]+

397.28674

206.7

[M+H-H2O]+

341.32084

202.0

[M+HCOO]-

403.32178

209.5

[M+CH3COO]-

417.33743

237.6

[M+Na-2H]-

379.29825

197.7

[M]+

358.32303

203.5

[M]-

358.32413

203.5

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

Ophiobolin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe