CID 85125512

Calendasaponin c

Structural Information

Molecular Formula
C54H86O25
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C54H86O25/c1-49(2)14-15-54(48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)22(16-49)21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-52(27,6)53(21,7)17-28(54)58)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-42,44-47,55-68H,9-20H2,1-7H3,(H,69,70)
InChIKey
CQWDRHJHLPBCGO-UHFFFAOYSA-N
Compound name
3-hydroxy-6-[[8-hydroxy-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]-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1134.5458 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.553076 336.1
[M+Na]+ 1157.535018 337.5
[M-H]- 1133.538524 333.1
[M+NH4]+ 1152.579623 336.2
[M+K]+ 1173.508958 328.9
[M+H-H2O]+ 1117.543060 333.6
[M+HCOO]- 1179.544001 336.0
[M+CH3COO]- 1193.559651 337.5
[M+Na-2H]- 1155.520466 362.6
[M]+ 1134.54525142 337.2
[M]- 1134.54634858 337.2
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.