PubChemLite - 22-angeloyltheasapogenol a (C35H56O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)(C)C)O

InChI

InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-

InChIKey

BKBHDJLHSWOMFP-UKWGHVSLSA-N

Compound name

[3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-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]+	589.40988	233.1
[M+Na]+	611.39182	236.3
[M+NH4]+	606.43642	244.6
[M+K]+	627.36576	222.4
[M-H]-	587.39532	231.4
[M+Na-2H]-	609.37727	233.8
[M]+	588.40205	233.5
[M]-	588.40315	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.40988

233.1

[M+Na]+

611.39182

236.3

[M+NH4]+

606.43642

244.6

[M+K]+

627.36576

222.4

[M-H]-

587.39532

231.4

[M+Na-2H]-

609.37727

233.8

[M]+

588.40205

233.5

[M]-

588.40315

233.5

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

22-angeloyltheasapogenol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe