PubChemLite - 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]+	415.28428	206.7
[M+Na]+	437.26622	209.7
[M-H]-	413.26972	211.5
[M+NH4]+	432.31082	230.0
[M+K]+	453.24016	203.7
[M+H-H2O]+	397.27426	202.4
[M+HCOO]-	459.27520	214.4
[M+CH3COO]-	473.29085	225.5
[M+Na-2H]-	435.25167	200.3
[M]+	414.27645	203.8
[M]-	414.27755	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.28428

206.7

[M+Na]+

437.26622

209.7

[M-H]-

413.26972

211.5

[M+NH4]+

432.31082

230.0

[M+K]+

453.24016

203.7

[M+H-H2O]+

397.27426

202.4

[M+HCOO]-

459.27520

214.4

[M+CH3COO]-

473.29085

225.5

[M+Na-2H]-

435.25167

200.3

[M]+

414.27645

203.8

[M]-

414.27755

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