CID 15547374

Chembl71839

Structural Information

Molecular Formula
C30H40FN5O7
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](CC(C)C)NC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C30H40FN5O7/c1-6-42-27(38)14-12-22(11-13-26(32)37)33-29(40)25(17-20-7-9-21(31)10-8-20)36(5)30(41)24(15-18(2)3)34-28(39)23-16-19(4)43-35-23/h7-10,12,14,16,18,22,24-25H,6,11,13,15,17H2,1-5H3,(H2,32,37)(H,33,40)(H,34,39)/b14-12+/t22-,24-,25-/m0/s1
InChIKey
SBFKUKHKIOGZJR-XNCNTFHWSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

601.2912 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.29848 251.0
[M+Na]+ 624.28042 247.2
[M-H]- 600.28392 255.1
[M+NH4]+ 619.32502 242.5
[M+K]+ 640.25436 249.5
[M+H-H2O]+ 584.28846 239.6
[M+HCOO]- 646.28940 224.0
[M+CH3COO]- 660.30505 274.8
[M+Na-2H]- 622.26587 239.2
[M]+ 601.29065 254.4
[M]- 601.29175 254.4
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