PubChemLite - Talinumoside i (C43H66O16)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)CC=C5C3(CCC6(C5CC(CC6)(C)C(=O)OC)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C

InChI

InChI=1S/C43H66O16/c1-38(2)23-10-13-42(6)24(40(23,4)12-11-25(38)57-35-31(50)28(47)29(48)32(58-35)33(51)52)9-8-20-21-18-39(3,36(53)55-7)14-16-43(21,17-15-41(20,42)5)37(54)59-34-30(49)27(46)26(45)22(19-44)56-34/h8,21-32,34-35,44-50H,9-19H2,1-7H3,(H,51,52)

InChIKey

MUEUOXPTUMGVJS-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[11-methoxycarbonyl-4,4,6a,6b,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid

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]+	839.44234	278.8
[M+Na]+	861.42428	275.4
[M+NH4]+	856.46888	277.4
[M+K]+	877.39822	282.8
[M-H]-	837.42778	271.5
[M+Na-2H]-	859.40973	295.7
[M]+	838.43451	276.0
[M]-	838.43561	276.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.44234

278.8

[M+Na]+

861.42428

275.4

[M+NH4]+

856.46888

277.4

[M+K]+

877.39822

282.8

[M-H]-

837.42778

271.5

[M+Na-2H]-

859.40973

295.7

[M]+

838.43451

276.0

[M]-

838.43561

276.0

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

Talinumoside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe