PubChemLite - 22-angeloylbarringtogenol c (C35H56O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-

InChIKey

UBLRZFCEDOUFPK-JMIUGGIZSA-N

Compound name

[3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-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]+	573.41498	234.9
[M+Na]+	595.39692	239.0
[M-H]-	571.40042	232.6
[M+NH4]+	590.44152	251.8
[M+K]+	611.37086	234.6
[M+H-H2O]+	555.40496	228.6
[M+HCOO]-	617.40590	227.0
[M+CH3COO]-	631.42155	255.1
[M+Na-2H]-	593.38237	232.2
[M]+	572.40715	230.4
[M]-	572.40825	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.41498

234.9

[M+Na]+

595.39692

239.0

[M-H]-

571.40042

232.6

[M+NH4]+

590.44152

251.8

[M+K]+

611.37086

234.6

[M+H-H2O]+

555.40496

228.6

[M+HCOO]-

617.40590

227.0

[M+CH3COO]-

631.42155

255.1

[M+Na-2H]-

593.38237

232.2

[M]+

572.40715

230.4

[M]-

572.40825

230.4

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

22-angeloylbarringtogenol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe