PubChemLite - Tsugaric acid a 21-glucosyl ester (C38H60O9)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C

InChI

InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3

InChIKey

LVGXQNCCBAHXHL-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoate

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]+	661.43098	254.9
[M+Na]+	683.41292	253.8
[M-H]-	659.41642	254.5
[M+NH4]+	678.45752	263.3
[M+K]+	699.38686	252.9
[M+H-H2O]+	643.42096	251.4
[M+HCOO]-	705.42190	246.2
[M+CH3COO]-	719.43755	270.4
[M+Na-2H]-	681.39837	246.0
[M]+	660.42315	252.7
[M]-	660.42425	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.43098

254.9

[M+Na]+

683.41292

253.8

[M-H]-

659.41642

254.5

[M+NH4]+

678.45752

263.3

[M+K]+

699.38686

252.9

[M+H-H2O]+

643.42096

251.4

[M+HCOO]-

705.42190

246.2

[M+CH3COO]-

719.43755

270.4

[M+Na-2H]-

681.39837

246.0

[M]+

660.42315

252.7

[M]-

660.42425

252.7

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

Tsugaric acid a 21-glucosyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe