CID 73120628

Calendasaponin d

Structural Information

Molecular Formula
C54H86O25
SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C
InChI
InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)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
KBENXYXTLIQDHO-UHFFFAOYSA-N
Compound name
3-hydroxy-6-[[10-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

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.5531 336.1
[M+Na]+ 1157.5350 337.5
[M-H]- 1133.5385 333.1
[M+NH4]+ 1152.5796 336.2
[M+K]+ 1173.5090 328.9
[M+H-H2O]+ 1117.5431 333.6
[M+HCOO]- 1179.5440 336.0
[M+CH3COO]- 1193.5597 337.5
[M+Na-2H]- 1155.5205 362.6
[M]+ 1134.5453 337.2
[M]- 1134.5463 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.