CID 510953

D-valine, n-[[[(1r,5as,5br,11ar)-eicosahydro-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-9-oxo-3ah-cyclopenta[a]chrysen-3a-yl]amino]carbonyl]-, methyl ester

Structural Information

Molecular Formula
C36H58N2O4
SMILES
CC(C)[C@H](C(=O)OC)NC(=O)NC12CC[C@H](C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)C(=C)C
InChI
InChI=1S/C36H58N2O4/c1-21(2)23-13-18-36(38-31(41)37-29(22(3)4)30(40)42-10)20-19-34(8)24(28(23)36)11-12-26-33(7)16-15-27(39)32(5,6)25(33)14-17-35(26,34)9/h22-26,28-29H,1,11-20H2,2-10H3,(H2,37,38,41)/t23-,24?,25?,26?,28?,29+,33-,34-,35+,36?/m0/s1
InChIKey
CPEZJNCXBSJOES-LDAJJSKISA-N
Compound name
methyl (2R)-2-[[(1R,5aS,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]carbamoylamino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.43964 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.44692 235.9
[M+Na]+ 605.42886 235.4
[M-H]- 581.43236 236.6
[M+NH4]+ 600.47346 253.1
[M+K]+ 621.40280 231.5
[M+H-H2O]+ 565.43690 230.5
[M+HCOO]- 627.43784 233.3
[M+CH3COO]- 641.45349 268.0
[M+Na-2H]- 603.41431 229.5
[M]+ 582.43909 229.1
[M]- 582.44019 229.1
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.