CID 200052

Methyl 11-oxo-18-alpha-a-neo-oleana-3,12-dien-30-oate

Structural Information

Molecular Formula
C31H46O3
SMILES
CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)C(=O)C=C4[C@]3(CC[C@@]5([C@@H]4C[C@@](CC5)(C)C(=O)OC)C)C)C
InChI
InChI=1S/C31H46O3/c1-19(2)20-9-11-29(5)21(20)10-12-31(7)25(29)24(32)17-22-23-18-28(4,26(33)34-8)14-13-27(23,3)15-16-30(22,31)6/h17,19,23,25H,9-16,18H2,1-8H3/t23-,25-,27-,28+,29+,30-,31-/m1/s1
InChIKey
KLDHTSBPVUVXQQ-SBSPXKCJSA-N
Compound name
methyl (5aR,5bS,7aS,10S,11aS,13aR,13bR)-5a,5b,7a,10,13b-pentamethyl-13-oxo-3-propan-2-yl-2,4,5,6,7,8,9,11,11a,13a-decahydro-1H-cyclopenta[a]chrysene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.3447 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.351976 214.8
[M+Na]+ 489.333918 220.6
[M-H]- 465.337424 218.8
[M+NH4]+ 484.378523 238.2
[M+K]+ 505.307858 214.3
[M+H-H2O]+ 449.341960 206.5
[M+HCOO]- 511.342901 217.7
[M+CH3COO]- 525.358551 241.0
[M+Na-2H]- 487.319366 211.9
[M]+ 466.34415142 211.8
[M]- 466.34524858 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.