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 267.4
[M+Na]+ 761.44466 263.1
[M+NH4]+ 756.48926 264.8
[M+K]+ 777.41860 270.6
[M-H]- 737.44816 258.6
[M+Na-2H]- 759.43011 280.3
[M]+ 738.45489 263.3
[M]- 738.45599 263.3
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

No patent data available for this compound.