PubChemLite - Tragopogonsaponin m (C51H76O16)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)CCC8=CC(=C(C=C8)O)OC)C

InChI

InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3

InChIKey

ZIEJINKTIDWSTF-UHFFFAOYSA-N

Compound name

[5-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	945.52065	309.9
[M+Na]+	967.50259	313.4
[M-H]-	943.50609	307.1
[M+NH4]+	962.54719	310.5
[M+K]+	983.47653	300.2
[M+H-H2O]+	927.51063	299.4
[M+HCOO]-	989.51157	311.1
[M+CH3COO]-	1003.5272	313.3
[M+Na-2H]-	965.48804	333.2
[M]+	944.51282	318.4
[M]-	944.51392	318.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

945.52065

309.9

[M+Na]+

967.50259

313.4

[M-H]-

943.50609

307.1

[M+NH4]+

962.54719

310.5

[M+K]+

983.47653

300.2

[M+H-H2O]+

927.51063

299.4

[M+HCOO]-

989.51157

311.1

[M+CH3COO]-

1003.5272

313.3

[M+Na-2H]-

965.48804

333.2

[M]+

944.51282

318.4

[M]-

944.51392

318.4

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

Tragopogonsaponin m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe