CID 510960

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

Structural Information

Molecular Formula
C36H57NO4
SMILES
CC(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/C36H57NO4/c1-21(2)23-13-18-36(31(40)37-29(22(3)4)30(39)41-10)20-19-34(8)24(28(23)36)11-12-26-33(7)16-15-27(38)32(5,6)25(33)14-17-35(26,34)9/h22-26,28-29H,1,11-20H2,2-10H3,(H,37,40)/t23-,24?,25?,26?,28?,29-,33-,34-,35+,36-/m0/s1
InChIKey
DFNNCEHVVIEYHZ-CFHWZURLSA-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]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.4288 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.43608 234.6
[M+Na]+ 590.41802 234.9
[M-H]- 566.42152 235.6
[M+NH4]+ 585.46262 252.7
[M+K]+ 606.39196 230.3
[M+H-H2O]+ 550.42606 228.9
[M+HCOO]- 612.42700 231.1
[M+CH3COO]- 626.44265 263.4
[M+Na-2H]- 588.40347 227.0
[M]+ 567.42825 228.2
[M]- 567.42935 228.2
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.