CID 9821317

582316-00-5

Structural Information

Molecular Formula
C18H23FN2O6
SMILES
CC(C)[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C18H23FN2O6/c1-11(2)16(17(25)20-13(8-15(23)24)14(22)9-19)21-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t13?,16-/m0/s1
InChIKey
LYBWGROBJJXCJJ-VYIIXAMBSA-N
Compound name
5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

82
Patents

382.15402 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16130 189.5
[M+Na]+ 405.14324 189.8
[M-H]- 381.14674 188.9
[M+NH4]+ 400.18784 198.6
[M+K]+ 421.11718 189.8
[M+H-H2O]+ 365.15128 180.5
[M+HCOO]- 427.15222 205.6
[M+CH3COO]- 441.16787 222.3
[M+Na-2H]- 403.12869 184.4
[M]+ 382.15347 189.2
[M]- 382.15457 189.2
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

patents stripe