CID 510954

D-leucine, 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
C37H60N2O4
SMILES
CC(C)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/C37H60N2O4/c1-22(2)21-26(31(41)43-10)38-32(42)39-37-18-13-24(23(3)4)30(37)25-11-12-28-34(7)16-15-29(40)33(5,6)27(34)14-17-36(28,9)35(25,8)19-20-37/h22,24-28,30H,3,11-21H2,1-2,4-10H3,(H2,38,39,42)/t24-,25?,26+,27?,28?,30?,34-,35-,36+,37?/m0/s1
InChIKey
MHDMWYQKCXKBGA-VUZSZKIJSA-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]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.4553 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.46258 239.6
[M+Na]+ 619.44452 238.7
[M-H]- 595.44802 240.1
[M+NH4]+ 614.48912 256.3
[M+K]+ 635.41846 234.7
[M+H-H2O]+ 579.45256 234.1
[M+HCOO]- 641.45350 236.7
[M+CH3COO]- 655.46915 270.6
[M+Na-2H]- 617.42997 232.9
[M]+ 596.45475 233.1
[M]- 596.45585 233.1
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.