Schembl2011547 (C27H40O3)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)OC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C

InChI

InChI=1S/C27H40O3/c1-7-8-9-10-16-25(28)30-26(29)20-22(3)14-11-13-21(2)17-18-24-23(4)15-12-19-27(24,5)6/h11,13-14,17-18,20H,7-10,12,15-16,19H2,1-6H3/b14-11+,18-17+,21-13+,22-20+

InChIKey

WOCSZWGRFOZCKT-NDTUGLLYSA-N

Compound name

heptanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

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]+	413.305036	205.8
[M+Na]+	435.286978	207.6
[M-H]-	411.290484	207.0
[M+NH4]+	430.331583	218.6
[M+K]+	451.260918	202.2
[M+H-H2O]+	395.295020	199.7
[M+HCOO]-	457.295961	219.5
[M+CH3COO]-	471.311611	228.2
[M+Na-2H]-	433.272426	198.3
[M]+	412.29721142	207.8
[M]-	412.29830858	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.305036

205.8

[M+Na]+

435.286978

207.6

[M-H]-

411.290484

207.0

[M+NH4]+

430.331583

218.6

[M+K]+

451.260918

202.2

[M+H-H2O]+

395.295020

199.7

[M+HCOO]-

457.295961

219.5

[M+CH3COO]-

471.311611

228.2

[M+Na-2H]-

433.272426

198.3

[M]+

412.29721142

207.8

[M]-

412.29830858

207.8

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

Schembl2011547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe