CID 85144330

Oleanoside a

Structural Information

Molecular Formula
C53H84O23
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-36(63)33(60)31(58)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-37(64)34(61)40(41(75-46)42(66)67)74-43-38(65)39(24(56)21-69-43)73-44-35(62)32(59)30(57)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)
InChIKey
DBUJWVDNMXCCKD-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]-3-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

1088.5403 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5476 319.5
[M+Na]+ 1111.5295 315.5
[M+NH4]+ 1106.5741 318.2
[M+K]+ 1127.5035 323.9
[M-H]- 1087.5330 313.1
[M+Na-2H]- 1109.5150 338.9
[M]+ 1088.5398 317.3
[M]- 1088.5408 317.3
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

patents stripe