Cyclohexoxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid (C26H38O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1CC3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)COC5CCCCC5

InChI

InChI=1S/C26H38O4/c1-16(2)22-11-18-12-24(14-27)21-10-9-17(3)20(21)13-25(18,26(22,24)23(28)29)15-30-19-7-5-4-6-8-19/h11,14,16-21H,4-10,12-13,15H2,1-3H3,(H,28,29)/t17-,18+,20-,21-,24+,25?,26+/m1/s1

InChIKey

HTRPCIRAWLKKNR-FXIWKTSASA-N

Compound name

(1R,4R,5R,8R,9S,11R)-2-(cyclohexyloxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

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]+	415.284276	206.7
[M+Na]+	437.266218	209.7
[M-H]-	413.269724	211.5
[M+NH4]+	432.310823	230.0
[M+K]+	453.240158	203.7
[M+H-H2O]+	397.274260	202.4
[M+HCOO]-	459.275201	214.4
[M+CH3COO]-	473.290851	225.5
[M+Na-2H]-	435.251666	200.3
[M]+	414.27645142	203.8
[M]-	414.27754858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.284276

206.7

[M+Na]+

437.266218

209.7

[M-H]-

413.269724

211.5

[M+NH4]+

432.310823

230.0

[M+K]+

453.240158

203.7

[M+H-H2O]+

397.274260

202.4

[M+HCOO]-

459.275201

214.4

[M+CH3COO]-

473.290851

225.5

[M+Na-2H]-

435.251666

200.3

[M]+

414.27645142

203.8

[M]-

414.27754858

203.8

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

Cyclohexoxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe