CID 510961

L-leucine, n-[(14.beta.)-3,28-dioxolup-20(29)-en-28-yl]-, methyl ester

Structural Information

Molecular Formula
C37H59NO4
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)[C@]12CC[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/C37H59NO4/c1-22(2)21-26(31(40)42-10)38-32(41)37-18-13-24(23(3)4)30(37)25-11-12-28-34(7)16-15-29(39)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,(H,38,41)/t24-,25?,26-,27?,28?,30?,34-,35-,36+,37-/m0/s1
InChIKey
JPTHAYNSNWELKD-FINHPOFASA-N
Compound name
methyl (2S)-2-[[(1R,3aS,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]chrysene-3a-carbonyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.4444 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.45168 238.5
[M+Na]+ 604.43362 238.3
[M-H]- 580.43712 239.2
[M+NH4]+ 599.47822 255.9
[M+K]+ 620.40756 233.6
[M+H-H2O]+ 564.44166 232.6
[M+HCOO]- 626.44260 234.6
[M+CH3COO]- 640.45825 266.1
[M+Na-2H]- 602.41907 230.4
[M]+ 581.44385 232.4
[M]- 581.44495 232.4
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.