PubChemLite - 22-acetylpriverogenin b (C32H52O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC(CC2C13COC24CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)O)C)(C)C

InChI

InChI=1S/C32H52O5/c1-19(33)37-25-17-26(2,3)15-22-31(25)18-36-32(22)14-10-21-28(6)12-11-23(34)27(4,5)20(28)9-13-29(21,7)30(32,8)16-24(31)35/h20-25,34-35H,9-18H2,1-8H3

InChIKey

ASSAYFMXRNLTCY-UHFFFAOYSA-N

Compound name

(2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl) acetate

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]+	517.38878	218.8
[M+Na]+	539.37072	224.0
[M-H]-	515.37422	221.6
[M+NH4]+	534.41532	241.1
[M+K]+	555.34466	219.7
[M+H-H2O]+	499.37876	209.7
[M+HCOO]-	561.37970	213.6
[M+CH3COO]-	575.39535	223.3
[M+Na-2H]-	537.35617	217.7
[M]+	516.38095	214.4
[M]-	516.38205	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.38878

218.8

[M+Na]+

539.37072

224.0

[M-H]-

515.37422

221.6

[M+NH4]+

534.41532

241.1

[M+K]+

555.34466

219.7

[M+H-H2O]+

499.37876

209.7

[M+HCOO]-

561.37970

213.6

[M+CH3COO]-

575.39535

223.3

[M+Na-2H]-

537.35617

217.7

[M]+

516.38095

214.4

[M]-

516.38205

214.4

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

22-acetylpriverogenin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe