CID 197091

Oleanoside e

Structural Information

Molecular Formula
C47H74O18
SMILES
C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25?,26?,27?,28-,29+,30+,31-,32-,33-,34-,35+,36+,38+,39+,40+,44+,45-,46-,47+/m1/s1
InChIKey
KQSFNXMDCOFFGW-UGBTYEQWSA-N
Compound name
(2S,3S,4R,5R,6S)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

64
Patents

926.4875 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.49478 304.9
[M+Na]+ 949.47672 306.2
[M-H]- 925.48022 301.9
[M+NH4]+ 944.52132 305.1
[M+K]+ 965.45066 300.4
[M+H-H2O]+ 909.48476 297.7
[M+HCOO]- 971.48570 305.6
[M+CH3COO]- 985.50135 308.0
[M+Na-2H]- 947.46217 326.3
[M]+ 926.48695 308.0
[M]- 926.48805 308.0
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