CID 15547377

Chembl1183562

Structural Information

Molecular Formula
C30H36FN7O7
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=CN=CN2)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C30H36FN7O7/c1-4-44-27(40)12-10-21(9-11-26(32)39)35-29(42)25(14-19-5-7-20(31)8-6-19)38(3)30(43)24(15-22-16-33-17-34-22)36-28(41)23-13-18(2)45-37-23/h5-8,10,12-13,16-17,21,24-25H,4,9,11,14-15H2,1-3H3,(H2,32,39)(H,33,34)(H,35,42)(H,36,41)/b12-10+/t21-,24-,25-/m0/s1
InChIKey
LZOUKACKKXPCHL-HQKAZHBQSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]-methylamino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

625.26605 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.27333 245.8
[M+Na]+ 648.25527 242.5
[M-H]- 624.25877 251.3
[M+NH4]+ 643.29987 242.5
[M+K]+ 664.22921 243.7
[M+H-H2O]+ 608.26331 233.7
[M+HCOO]- 670.26425 260.4
[M+CH3COO]- 684.27990 272.5
[M+Na-2H]- 646.24072 237.3
[M]+ 625.26550 248.7
[M]- 625.26660 248.7
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

patents stripe