28-hydroxymangiferonic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8-

InChIKey

JRQCOSMCTGXCGO-ZBKNUEDVSA-N

Compound name

(Z)-6-[7-(hydroxymethyl)-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-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]+	471.346876	214.4
[M+Na]+	493.328818	218.0
[M-H]-	469.332324	216.8
[M+NH4]+	488.373423	230.2
[M+K]+	509.302758	214.2
[M+H-H2O]+	453.336860	211.4
[M+HCOO]-	515.337801	213.2
[M+CH3COO]-	529.353451	236.6
[M+Na-2H]-	491.314266	210.9
[M]+	470.33905142	213.6
[M]-	470.34014858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

214.4

[M+Na]+

493.328818

218.0

[M-H]-

469.332324

216.8

[M+NH4]+

488.373423

230.2

[M+K]+

509.302758

214.2

[M+H-H2O]+

453.336860

211.4

[M+HCOO]-

515.337801

213.2

[M+CH3COO]-

529.353451

236.6

[M+Na-2H]-

491.314266

210.9

[M]+

470.33905142

213.6

[M]-

470.34014858

213.6

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

28-hydroxymangiferonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe