PubChemLite - Cynarasaponin d (C47H74O19)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O

InChI

InChI=1S/C47H74O19/c1-20-9-14-47(42(60)66-40-35(57)31(53)30(52)24(17-48)62-40)16-15-45(5)22(28(47)21(20)2)7-8-26-43(3)12-11-27(44(4,19-49)25(43)10-13-46(26,45)6)63-41-37(33(55)32(54)36(64-41)38(58)59)65-39-34(56)29(51)23(50)18-61-39/h7,20-21,23-37,39-41,48-57H,8-19H2,1-6H3,(H,58,59)

InChIKey

QHWJYYBRVQGYAR-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-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]+	943.48968	305.4
[M+Na]+	965.47162	306.1
[M-H]-	941.47512	300.5
[M+NH4]+	960.51622	305.0
[M+K]+	981.44556	298.4
[M+H-H2O]+	925.47966	298.8
[M+HCOO]-	987.48060	305.6
[M+CH3COO]-	1001.4963	308.0
[M+Na-2H]-	963.45707	330.3
[M]+	942.48185	308.6
[M]-	942.48295	308.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

943.48968

305.4

[M+Na]+

965.47162

306.1

[M-H]-

941.47512

300.5

[M+NH4]+

960.51622

305.0

[M+K]+

981.44556

298.4

[M+H-H2O]+

925.47966

298.8

[M+HCOO]-

987.48060

305.6

[M+CH3COO]-

1001.4963

308.0

[M+Na-2H]-

963.45707

330.3

[M]+

942.48185

308.6

[M]-

942.48295

308.6

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

Cynarasaponin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe