CID 6477670

Chembl291277

Structural Information

Molecular Formula
C30H31F2N5O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC(=C(C=C2)F)F)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C
InChI
InChI=1S/C30H31F2N5O7/c1-3-43-26(38)9-7-20(16-19-10-11-33-27(19)39)34-29(41)25(15-18-6-8-21(31)22(32)14-18)37-12-4-5-23(30(37)42)35-28(40)24-13-17(2)44-36-24/h4-9,12-14,19-20,25H,3,10-11,15-16H2,1-2H3,(H,33,39)(H,34,41)(H,35,40)/b9-7+/t19-,20+,25-/m0/s1
InChIKey
DMEUCWDOSVXQPQ-VVVXHSQNSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

611.2192 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.22648 240.3
[M+Na]+ 634.20842 241.4
[M-H]- 610.21192 246.7
[M+NH4]+ 629.25302 238.1
[M+K]+ 650.18236 238.3
[M+H-H2O]+ 594.21646 228.1
[M+HCOO]- 656.21740 251.5
[M+CH3COO]- 670.23305 263.5
[M+Na-2H]- 632.19387 230.3
[M]+ 611.21865 240.4
[M]- 611.21975 240.4
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.