CID 49768144

Butanedioic acid, (3.beta.,5.xi.)-28-methoxy-28-oxolup-20(29)-en-3-yl methyl ester

Structural Information

Molecular Formula
C36H56O6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)OC)C)C(=O)OC
InChI
InChI=1S/C36H56O6/c1-22(2)23-14-19-36(31(39)41-9)21-20-34(6)24(30(23)36)10-11-26-33(5)17-16-27(42-29(38)13-12-28(37)40-8)32(3,4)25(33)15-18-35(26,34)7/h23-27,30H,1,10-21H2,2-9H3/t23-,24+,25?,26+,27-,30+,33-,34+,35+,36-/m0/s1
InChIKey
IRFBZMYTUCRZMZ-GMKOFAFUSA-N
Compound name
4-O-[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.4077 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.41498 239.9
[M+Na]+ 607.39692 240.8
[M-H]- 583.40042 241.1
[M+NH4]+ 602.44152 257.5
[M+K]+ 623.37086 236.8
[M+H-H2O]+ 567.40496 233.6
[M+HCOO]- 629.40590 236.6
[M+CH3COO]- 643.42155 261.0
[M+Na-2H]- 605.38237 233.2
[M]+ 584.40715 237.5
[M]- 584.40825 237.5
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.