27-hydroxyisomangiferolic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/CO)\C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

InChI

InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8-

InChIKey

YWPLTMNXKKXXII-ZBKNUEDVSA-N

Compound name

(Z)-2-(hydroxymethyl)-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic 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]+	473.362536	214.8
[M+Na]+	495.344478	217.9
[M-H]-	471.347984	215.9
[M+NH4]+	490.389083	230.0
[M+K]+	511.318418	214.0
[M+H-H2O]+	455.352520	212.3
[M+HCOO]-	517.353461	212.0
[M+CH3COO]-	531.369111	235.3
[M+Na-2H]-	493.329926	211.1
[M]+	472.35471142	213.2
[M]-	472.35580858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

214.8

[M+Na]+

495.344478

217.9

[M-H]-

471.347984

215.9

[M+NH4]+

490.389083

230.0

[M+K]+

511.318418

214.0

[M+H-H2O]+

455.352520

212.3

[M+HCOO]-

517.353461

212.0

[M+CH3COO]-

531.369111

235.3

[M+Na-2H]-

493.329926

211.1

[M]+

472.35471142

213.2

[M]-

472.35580858

213.2

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

27-hydroxyisomangiferolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe