CID 45783109

Ncgc00384763-01_c54h86o24_1-o-(3-{[hexopyranosyl-(1->3)-[hexopyranosyl-(1->4)]hexopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl)hexopyranose

Structural Information

Molecular Formula
C54H86O24
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)
InChIKey
PXGJYJGHNZFNDH-UHFFFAOYSA-N
Compound name
6-[[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]-5-hydroxy-3,4-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

4
References

0
Patents

1118.5509 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.5582 334.7
[M+Na]+ 1141.5401 335.8
[M-H]- 1117.5436 331.3
[M+NH4]+ 1136.5847 334.6
[M+K]+ 1157.5141 327.3
[M+H-H2O]+ 1101.5482 331.6
[M+HCOO]- 1163.5491 334.5
[M+CH3COO]- 1177.5648 336.1
[M+Na-2H]- 1139.5256 360.9
[M]+ 1118.5504 336.4
[M]- 1118.5514 336.4
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.