CID 15547376

Chembl311162

Structural Information

Molecular Formula
C37H40FN5O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)N(C)C(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)C4=NOC(=C4)C
InChI
InChI=1S/C37H40FN5O7/c1-4-49-34(45)18-16-29(15-17-33(39)44)40-36(47)32(22-24-10-13-28(38)14-11-24)43(3)37(48)31(41-35(46)30-19-23(2)50-42-30)21-25-9-12-26-7-5-6-8-27(26)20-25/h5-14,16,18-20,29,31-32H,4,15,17,21-22H2,1-3H3,(H2,39,44)(H,40,47)(H,41,46)/b18-16+/t29-,31-,32-/m0/s1
InChIKey
MRSJCPKCRIFRKF-PRAFSXQSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

685.2912 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.29848 267.1
[M+Na]+ 708.28042 263.2
[M-H]- 684.28392 274.8
[M+NH4]+ 703.32502 263.1
[M+K]+ 724.25436 264.1
[M+H-H2O]+ 668.28846 254.2
[M+HCOO]- 730.28940 281.3
[M+CH3COO]- 744.30505 288.5
[M+Na-2H]- 706.26587 259.1
[M]+ 685.29065 271.2
[M]- 685.29175 271.2
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