PubChemLite - Chebi:177903 (C27H36O2)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=O)/C)/C)(C)C)O

InChI

InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-19,25-26,29H,20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-,26-/m0/s1

InChIKey

QUMCCRHAAVCYTC-YRJFDJKRSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

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]+	393.27883	198.4
[M+Na]+	415.26077	201.6
[M-H]-	391.26427	198.6
[M+NH4]+	410.30537	211.7
[M+K]+	431.23471	193.1
[M+H-H2O]+	375.26881	193.0
[M+HCOO]-	437.26975	211.7
[M+CH3COO]-	451.28540	222.1
[M+Na-2H]-	413.24622	191.0
[M]+	392.27100	196.5
[M]-	392.27210	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.27883

198.4

[M+Na]+

415.26077

201.6

[M-H]-

391.26427

198.6

[M+NH4]+

410.30537

211.7

[M+K]+

431.23471

193.1

[M+H-H2O]+

375.26881

193.0

[M+HCOO]-

437.26975

211.7

[M+CH3COO]-

451.28540

222.1

[M+Na-2H]-

413.24622

191.0

[M]+

392.27100

196.5

[M]-

392.27210

196.5

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

Chebi:177903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe