PubChemLite - Elatoside g (C36H56O11)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)O)C

InChI

InChI=1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

InChIKey

UQWJOPVYLXZYCS-UHFFFAOYSA-N

Compound name

6-[[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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]+	665.38954	250.6
[M+Na]+	687.37148	247.2
[M+NH4]+	682.41608	248.6
[M+K]+	703.34542	253.3
[M-H]-	663.37498	242.3
[M+Na-2H]-	685.35693	264.1
[M]+	664.38171	246.9
[M]-	664.38281	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.38954

250.6

[M+Na]+

687.37148

247.2

[M+NH4]+

682.41608

248.6

[M+K]+

703.34542

253.3

[M-H]-

663.37498

242.3

[M+Na-2H]-

685.35693

264.1

[M]+

664.38171

246.9

[M]-

664.38281

246.9

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

Elatoside g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe