CID 15959295

Bdbm11252

Structural Information

Molecular Formula
C36H41FN2O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H41FN2O6/c1-4-44-33(41)20-19-31(22-26-11-7-5-8-12-26)38-35(42)29(21-27-15-17-30(37)18-16-27)23-32(40)34(25(2)3)39-36(43)45-24-28-13-9-6-10-14-28/h5-20,25,29,31,34H,4,21-24H2,1-3H3,(H,38,42)(H,39,43)/b20-19+/t29-,31-,34+/m1/s1
InChIKey
NZBCTRXETOVYTR-UWXODDEOSA-N
Compound name
ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.29486 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.30214 253.8
[M+Na]+ 639.28408 249.1
[M-H]- 615.28758 258.6
[M+NH4]+ 634.32868 252.6
[M+K]+ 655.25802 246.6
[M+H-H2O]+ 599.29212 240.6
[M+HCOO]- 661.29306 266.7
[M+CH3COO]- 675.30871 268.2
[M+Na-2H]- 637.26953 244.2
[M]+ 616.29431 255.1
[M]- 616.29541 255.1
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.