PubChemLite - Formyl-isopropyl-methyl-[(e)-tetrahydropyran-2-ylmethoxyiminomethyl][?]carboxylic acid (C26H37NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C=NOCC5CCCCO5

InChI

InChI=1S/C26H37NO5/c1-16(2)22-10-18-11-25(15-28)21-8-7-17(3)20(21)12-24(18,26(22,25)23(29)30)14-27-32-13-19-6-4-5-9-31-19/h10,14-21H,4-9,11-13H2,1-3H3,(H,29,30)/t17-,18+,19?,20-,21-,24+,25+,26-/m1/s1

InChIKey

QOXACDYPUSFIJT-RDFHRZEWSA-N

Compound name

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-(oxan-2-ylmethoxyiminomethyl)-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]+	444.27446	206.3
[M+Na]+	466.25640	209.0
[M-H]-	442.25990	212.7
[M+NH4]+	461.30100	227.4
[M+K]+	482.23034	205.3
[M+H-H2O]+	426.26444	202.3
[M+HCOO]-	488.26538	215.9
[M+CH3COO]-	502.28103	233.8
[M+Na-2H]-	464.24185	202.7
[M]+	443.26663	206.1
[M]-	443.26773	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.27446

206.3

[M+Na]+

466.25640

209.0

[M-H]-

442.25990

212.7

[M+NH4]+

461.30100

227.4

[M+K]+

482.23034

205.3

[M+H-H2O]+

426.26444

202.3

[M+HCOO]-

488.26538

215.9

[M+CH3COO]-

502.28103

233.8

[M+Na-2H]-

464.24185

202.7

[M]+

443.26663

206.1

[M]-

443.26773

206.1

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

Formyl-isopropyl-methyl-[(e)-tetrahydropyran-2-ylmethoxyiminomethyl][?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe