PubChemLite - 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]+	473.36254	212.1
[M+Na]+	495.34448	218.2
[M+NH4]+	490.38908	225.6
[M+K]+	511.31842	207.6
[M-H]-	471.34798	219.7
[M+Na-2H]-	493.32993	216.9
[M]+	472.35471	216.8
[M]-	472.35581	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

212.1

[M+Na]+

495.34448

218.2

[M+NH4]+

490.38908

225.6

[M+K]+

511.31842

207.6

[M-H]-

471.34798

219.7

[M+Na-2H]-

493.32993

216.9

[M]+

472.35471

216.8

[M]-

472.35581

216.8

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