PubChemLite - Calenduloside g methyl ester (C43H68O14)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)

InChIKey

LZWQMJKDWBMYDJ-UHFFFAOYSA-N

Compound name

10-[3,5-dihydroxy-6-methoxycarbonyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	809.46818	284.7
[M+Na]+	831.45012	286.7
[M-H]-	807.45362	280.4
[M+NH4]+	826.49472	284.6
[M+K]+	847.42406	275.2
[M+H-H2O]+	791.45816	274.8
[M+HCOO]-	853.45910	285.7
[M+CH3COO]-	867.47475	288.6
[M+Na-2H]-	829.43557	307.6
[M]+	808.46035	289.6
[M]-	808.46145	289.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.46818

284.7

[M+Na]+

831.45012

286.7

[M-H]-

807.45362

280.4

[M+NH4]+

826.49472

284.6

[M+K]+

847.42406

275.2

[M+H-H2O]+

791.45816

274.8

[M+HCOO]-

853.45910

285.7

[M+CH3COO]-

867.47475

288.6

[M+Na-2H]-

829.43557

307.6

[M]+

808.46035

289.6

[M]-

808.46145

289.6

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

Calenduloside g methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe