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	221.4
[M+Na]+	537.35506	227.7
[M+NH4]+	532.39966	235.7
[M+K]+	553.32900	211.5
[M-H]-	513.35856	222.4
[M+Na-2H]-	535.34051	224.8
[M]+	514.36529	223.4
[M]-	514.36639	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.37312

221.4

[M+Na]+

537.35506

227.7

[M+NH4]+

532.39966

235.7

[M+K]+

553.32900

211.5

[M-H]-

513.35856

222.4

[M+Na-2H]-

535.34051

224.8

[M]+

514.36529

223.4

[M]-

514.36639

223.4

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