CID 11338509

Valifenalate

Structural Information

Molecular Formula
C19H27ClN2O5
SMILES
CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
InChI
InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1
InChIKey
DBXFMOWZRXXBRN-LWKPJOBUSA-N
Compound name
methyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

10499
Patents

398.16086 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16814 194.3
[M+Na]+ 421.15008 196.5
[M-H]- 397.15358 197.1
[M+NH4]+ 416.19468 205.3
[M+K]+ 437.12402 195.4
[M+H-H2O]+ 381.15812 187.8
[M+HCOO]- 443.15906 208.3
[M+CH3COO]- 457.17471 227.5
[M+Na-2H]- 419.13553 188.9
[M]+ 398.16031 199.6
[M]- 398.16141 199.6
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.