PubChemLite - Cynarasaponin h (C47H74O18)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

InChI

InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)

InChIKey

YTPBUIWNJRGZFW-UHFFFAOYSA-N

Compound name

6-[[4,4,6a,6b,11,11,14b-heptamethyl-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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-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]+	927.49478	305.6
[M+Na]+	949.47672	306.6
[M-H]-	925.48022	301.1
[M+NH4]+	944.52132	305.2
[M+K]+	965.45066	297.3
[M+H-H2O]+	909.48476	298.5
[M+HCOO]-	971.48570	305.9
[M+CH3COO]-	985.50135	308.2
[M+Na-2H]-	947.46217	329.8
[M]+	926.48695	309.2
[M]-	926.48805	309.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.49478

305.6

[M+Na]+

949.47672

306.6

[M-H]-

925.48022

301.1

[M+NH4]+

944.52132

305.2

[M+K]+

965.45066

297.3

[M+H-H2O]+

909.48476

298.5

[M+HCOO]-

971.48570

305.9

[M+CH3COO]-

985.50135

308.2

[M+Na-2H]-

947.46217

329.8

[M]+

926.48695

309.2

[M]-

926.48805

309.2

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

Cynarasaponin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe