CID 73092999

Oleanoside c

Structural Information

Molecular Formula
C52H82O22
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)
InChIKey
GNGCEHDGLXJQOH-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]-3,4-bis[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy]-5-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1058.5298 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.5371 325.9
[M+Na]+ 1081.5190 326.9
[M-H]- 1057.5225 324.7
[M+NH4]+ 1076.5636 326.6
[M+K]+ 1097.4930 325.7
[M+H-H2O]+ 1041.5271 321.5
[M+HCOO]- 1103.5280 326.5
[M+CH3COO]- 1117.5437 328.2
[M+Na-2H]- 1079.5045 345.9
[M]+ 1058.5293 327.6
[M]- 1058.5303 327.6
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