CID 6477656

Chembl43972

Structural Information

Molecular Formula
C31H32F2N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC(=C(C=C1)F)F)N2C=CC=C(C2=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H32F2N4O7/c1-2-43-28(39)15-12-22(11-14-27(34)38)35-29(40)26(18-21-10-13-23(32)24(33)17-21)37-16-6-9-25(30(37)41)36-31(42)44-19-20-7-4-3-5-8-20/h3-10,12-13,15-17,22,26H,2,11,14,18-19H2,1H3,(H2,34,38)(H,35,40)(H,36,42)/b15-12+/t22-,26-/m0/s1
InChIKey
HUZHVMMUEFXPIC-OXCMXQHTSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyridin-1-yl]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

610.2239 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.23118 244.2
[M+Na]+ 633.21312 243.9
[M-H]- 609.21662 248.0
[M+NH4]+ 628.25772 242.1
[M+K]+ 649.18706 241.0
[M+H-H2O]+ 593.22116 229.7
[M+HCOO]- 655.22210 259.1
[M+CH3COO]- 669.23775 268.7
[M+Na-2H]- 631.19857 237.1
[M]+ 610.22335 244.7
[M]- 610.22445 244.7
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.