PubChemLite - Unknown 370 (C27H40O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(/C=C\1/C(CC(CC1(C)O)O)(C)C)O)/CC=C

InChI

InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-

InChIKey

JPXAXNVNJAVGLE-RNEGWMEASA-N

Compound name

(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

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]+	413.30504	202.6
[M+Na]+	435.28698	204.4
[M-H]-	411.29048	199.8
[M+NH4]+	430.33158	215.5
[M+K]+	451.26092	196.8
[M+H-H2O]+	395.29502	199.5
[M+HCOO]-	457.29596	210.5
[M+CH3COO]-	471.31161	221.9
[M+Na-2H]-	433.27243	194.0
[M]+	412.29721	197.8
[M]-	412.29831	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.30504

202.6

[M+Na]+

435.28698

204.4

[M-H]-

411.29048

199.8

[M+NH4]+

430.33158

215.5

[M+K]+

451.26092

196.8

[M+H-H2O]+

395.29502

199.5

[M+HCOO]-

457.29596

210.5

[M+CH3COO]-

471.31161

221.9

[M+Na-2H]-

433.27243

194.0

[M]+

412.29721

197.8

[M]-

412.29831

197.8

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

Unknown 370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe