PubChemLite - 140366-50-3 (C38H60O11)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)OC)O)O)O)O)C)C)C2C1C)C)C(=O)OC

InChI

InChI=1S/C38H60O11/c1-19-11-14-38(33(45)47-8)16-15-36(5)21(25(38)20(19)2)9-10-24-34(3)17-22(40)30(35(4,18-39)23(34)12-13-37(24,36)6)49-32-28(43)26(41)27(42)29(48-32)31(44)46-7/h9,19-20,22-30,32,39-43H,10-18H2,1-8H3

InChIKey

IUZUUJABDNIYBY-UHFFFAOYSA-N

Compound name

methyl 3,4,5-trihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-8a-methoxycarbonyl-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate

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]+	693.42088	261.9
[M+Na]+	715.40282	265.2
[M-H]-	691.40632	257.8
[M+NH4]+	710.44742	262.2
[M+K]+	731.37676	253.0
[M+H-H2O]+	675.41086	250.1
[M+HCOO]-	737.41180	263.9
[M+CH3COO]-	751.42745	277.0
[M+Na-2H]-	713.38827	284.0
[M]+	692.41305	267.9
[M]-	692.41415	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.42088

261.9

[M+Na]+

715.40282

265.2

[M-H]-

691.40632

257.8

[M+NH4]+

710.44742

262.2

[M+K]+

731.37676

253.0

[M+H-H2O]+

675.41086

250.1

[M+HCOO]-

737.41180

263.9

[M+CH3COO]-

751.42745

277.0

[M+Na-2H]-

713.38827

284.0

[M]+

692.41305

267.9

[M]-

692.41415

267.9

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

140366-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe