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]+ 1135.5531 324.1
[M+Na]+ 1157.5350 320.4
[M+NH4]+ 1152.5796 323.1
[M+K]+ 1173.5090 328.2
[M-H]- 1133.5385 318.1
[M+Na-2H]- 1155.5205 344.1
[M]+ 1134.5453 322.3
[M]- 1134.5463 322.3
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.