CID 131751627

(3b,22a)-12-oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside]

Structural Information

Molecular Formula
C40H66O12
SMILES
CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)O
InChI
InChI=1S/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3
InChIKey
IIGCLRZFLHHLGL-UHFFFAOYSA-N
Compound name
2-[3,5-dihydroxy-2-[[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-4-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.45544 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.46272 272.7
[M+Na]+ 761.44466 275.4
[M-H]- 737.44816 266.2
[M+NH4]+ 756.48926 272.2
[M+K]+ 777.41860 265.8
[M+H-H2O]+ 721.45270 263.0
[M+HCOO]- 783.45364 273.6
[M+CH3COO]- 797.46929 276.8
[M+Na-2H]- 759.43011 294.4
[M]+ 738.45489 274.6
[M]- 738.45599 274.6
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

No patent data available for this compound.