PubChemLite - Elatoside h (C42H66O15)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C(=O)O)C

InChI

InChI=1S/C42H66O15/c1-37(2)14-15-42(36(52)53)20(16-37)19-8-9-23-39(5)12-11-25(38(3,4)22(39)10-13-40(23,6)41(19,7)17-24(42)44)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)21(18-43)54-34/h8,20-32,34-35,43-49H,9-18H2,1-7H3,(H,50,51)(H,52,53)

InChIKey

OFNUYVGIYKINHD-UHFFFAOYSA-N

Compound name

6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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]+	811.44748	282.5
[M+Na]+	833.42942	284.6
[M-H]-	809.43292	278.1
[M+NH4]+	828.47402	282.4
[M+K]+	849.40336	273.9
[M+H-H2O]+	793.43746	273.3
[M+HCOO]-	855.43840	283.6
[M+CH3COO]-	869.45405	286.5
[M+Na-2H]-	831.41487	305.9
[M]+	810.43965	286.8
[M]-	810.44075	286.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.44748

282.5

[M+Na]+

833.42942

284.6

[M-H]-

809.43292

278.1

[M+NH4]+

828.47402

282.4

[M+K]+

849.40336

273.9

[M+H-H2O]+

793.43746

273.3

[M+HCOO]-

855.43840

283.6

[M+CH3COO]-

869.45405

286.5

[M+Na-2H]-

831.41487

305.9

[M]+

810.43965

286.8

[M]-

810.44075

286.8

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

Elatoside h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe