CID 500656

4-[(2-{2-[n-((2r)-1-carboxy-2-vinylcyclopropyl)carbamoyl](2s,4r)-4-(2-phenylquinazolin-4-yloxy)pyrrolidinyl}(1s)-1-cyclohexyl-2-oxoethyl)amino]benzoic acid

Structural Information

Molecular Formula
C40H41N5O7
SMILES
C=C[C@H]1CC1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C3CCCCC3)NC4=CC=C(C=C4)C(=O)O)OC5=NC(=NC6=CC=CC=C65)C7=CC=CC=C7
InChI
InChI=1S/C40H41N5O7/c1-2-27-22-40(27,39(50)51)44-35(46)32-21-29(52-36-30-15-9-10-16-31(30)42-34(43-36)25-13-7-4-8-14-25)23-45(32)37(47)33(24-11-5-3-6-12-24)41-28-19-17-26(18-20-28)38(48)49/h2,4,7-10,13-20,24,27,29,32-33,41H,1,3,5-6,11-12,21-23H2,(H,44,46)(H,48,49)(H,50,51)/t27-,29+,32-,33-,40?/m0/s1
InChIKey
IWSKWBHILMVZCS-QYKMDHGVSA-N
Compound name
4-[[(1S)-2-[(2S,4R)-2-[[(2R)-1-carboxy-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.3006 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.30788 245.1
[M+Na]+ 726.28982 242.5
[M-H]- 702.29332 254.9
[M+NH4]+ 721.33442 235.3
[M+K]+ 742.26376 238.6
[M+H-H2O]+ 686.29786 234.9
[M+HCOO]- 748.29880 250.3
[M+CH3COO]- 762.31445 245.0
[M+Na-2H]- 724.27527 239.4
[M]+ 703.30005 241.7
[M]- 703.30115 241.7
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.