PubChemLite - Tsugaric acid b (C33H52O5)

Structural Information

Molecular Formula

SMILES

CC(CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C(=C)C

InChI

InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h20,22,25-28,35H,1,10-18H2,2-9H3,(H,36,37)

InChIKey

ZCMJUAGNOJTZBJ-UHFFFAOYSA-N

Compound name

2-(3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dimethylhept-6-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]+	529.38878	228.6
[M+Na]+	551.37072	230.2
[M-H]-	527.37422	228.2
[M+NH4]+	546.41532	245.3
[M+K]+	567.34466	226.0
[M+H-H2O]+	511.37876	225.5
[M+HCOO]-	573.37970	227.2
[M+CH3COO]-	587.39535	250.7
[M+Na-2H]-	549.35617	220.6
[M]+	528.38095	226.1
[M]-	528.38205	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.38878

228.6

[M+Na]+

551.37072

230.2

[M-H]-

527.37422

228.2

[M+NH4]+

546.41532

245.3

[M+K]+

567.34466

226.0

[M+H-H2O]+

511.37876

225.5

[M+HCOO]-

573.37970

227.2

[M+CH3COO]-

587.39535

250.7

[M+Na-2H]-

549.35617

220.6

[M]+

528.38095

226.1

[M]-

528.38205

226.1

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

Tsugaric acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe