CID 56663921

Tr-saponin a

Structural Information

Molecular Formula
C52H78O20
SMILES
C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)/C(=C\C)/C
InChI
InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-
InChIKey
VXQCKKNUNHNYPF-KBZHBASMSA-N
Compound name
6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-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-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1022.50867 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.5159 316.1
[M+Na]+ 1045.4979 316.4
[M-H]- 1021.5014 316.0
[M+NH4]+ 1040.5425 316.3
[M+K]+ 1061.4718 302.9
[M+H-H2O]+ 1005.5059 306.1
[M+HCOO]- 1067.5069 316.7
[M+CH3COO]- 1081.5225 318.8
[M+Na-2H]- 1043.4833 342.1
[M]+ 1022.5081 323.5
[M]- 1022.5092 323.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.