CID 131751714

Tr-saponin c

Structural Information

Molecular Formula
C54H82O21
SMILES
CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)OC(=O)/C(=C\C)/C
InChI
InChI=1S/C54H82O21/c1-13-24(3)44(65)74-41-42(75-45(66)25(4)14-2)54(23-55)28(21-49(41,6)7)27-15-16-30-50(8)19-18-32(52(10,48(67)68-12)31(50)17-20-51(30,9)53(27,11)39(62)40(54)70-26(5)56)71-47-36(61)37(35(60)38(73-47)43(63)64)72-46-34(59)33(58)29(57)22-69-46/h13,15,25,28-42,46-47,55,57-62H,14,16-23H2,1-12H3,(H,63,64)/b24-13-
InChIKey
SPHKOEYMOPNIIA-CFRMEGHHSA-N
Compound name
6-[[8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(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

1066.5349 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.5422 324.0
[M+Na]+ 1089.5241 323.8
[M-H]- 1065.5276 324.8
[M+NH4]+ 1084.5687 324.2
[M+K]+ 1105.4981 309.4
[M+H-H2O]+ 1049.5322 313.7
[M+HCOO]- 1111.5331 324.4
[M+CH3COO]- 1125.5488 326.3
[M+Na-2H]- 1087.5096 350.4
[M]+ 1066.5344 332.2
[M]- 1066.5354 332.2
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.