PubChemLite - 16-acetylpriverogenin a (C32H50O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C5C1(C(CC(C5)(C)C)O)C=O)C

InChI

InChI=1S/C32H50O5/c1-19(34)37-26-17-31(8)20(21-15-27(2,3)16-25(36)32(21,26)18-33)9-10-23-29(6)13-12-24(35)28(4,5)22(29)11-14-30(23,31)7/h9,18,21-26,35-36H,10-17H2,1-8H3

InChIKey

RVLOLIBRTUMCPC-UHFFFAOYSA-N

Compound name

(4a-formyl-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-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]+	515.37312	220.8
[M+Na]+	537.35506	226.5
[M-H]-	513.35856	221.6
[M+NH4]+	532.39966	241.1
[M+K]+	553.32900	221.7
[M+H-H2O]+	497.36310	212.2
[M+HCOO]-	559.36404	217.7
[M+CH3COO]-	573.37969	246.7
[M+Na-2H]-	535.34051	220.4
[M]+	514.36529	216.9
[M]-	514.36639	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.37312

220.8

[M+Na]+

537.35506

226.5

[M-H]-

513.35856

221.6

[M+NH4]+

532.39966

241.1

[M+K]+

553.32900

221.7

[M+H-H2O]+

497.36310

212.2

[M+HCOO]-

559.36404

217.7

[M+CH3COO]-

573.37969

246.7

[M+Na-2H]-

535.34051

220.4

[M]+

514.36529

216.9

[M]-

514.36639

216.9

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

16-acetylpriverogenin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe