CID 447522

Ru90395

Structural Information

Molecular Formula
C35H36FN3O9
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C=C1)C(C(=O)O)(C(=O)O)F)C(=O)OC)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
InChIKey
RLLAUERCSKPFGD-VMPREFPWSA-N
Compound name
2-[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methoxycarbonylphenyl]-2-fluoropropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

661.2435 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.25078 247.0
[M+Na]+ 684.23272 243.0
[M-H]- 660.23622 253.7
[M+NH4]+ 679.27732 241.9
[M+K]+ 700.20666 250.0
[M+H-H2O]+ 644.24076 235.7
[M+HCOO]- 706.24170 254.5
[M+CH3COO]- 720.25735 270.2
[M+Na-2H]- 682.21817 240.6
[M]+ 661.24295 241.9
[M]- 661.24405 241.9
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