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]+ 467.35198 214.8
[M+Na]+ 489.33392 220.6
[M-H]- 465.33742 218.8
[M+NH4]+ 484.37852 238.2
[M+K]+ 505.30786 214.3
[M+H-H2O]+ 449.34196 206.5
[M+HCOO]- 511.34290 217.7
[M+CH3COO]- 525.35855 241.0
[M+Na-2H]- 487.31937 211.9
[M]+ 466.34415 211.8
[M]- 466.34525 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.