CID 6478266

Chembl94057

Structural Information

Molecular Formula
C31H40N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H40N4O7/c1-4-41-27(37)18-16-24(15-17-26(32)36)33-29(38)25(19-22-11-7-5-8-12-22)34-30(39)28(21(2)3)35-31(40)42-20-23-13-9-6-10-14-23/h5-14,16,18,21,24-25,28H,4,15,17,19-20H2,1-3H3,(H2,32,36)(H,33,38)(H,34,39)(H,35,40)/b18-16+/t24-,25-,28-/m0/s1
InChIKey
FPZPTSVNMRDOBU-ZFRRLBKMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

580.2897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29698 243.4
[M+Na]+ 603.27892 237.3
[M-H]- 579.28242 246.3
[M+NH4]+ 598.32352 231.7
[M+K]+ 619.25286 237.9
[M+H-H2O]+ 563.28696 232.1
[M+HCOO]- 625.28790 259.0
[M+CH3COO]- 639.30355 266.4
[M+Na-2H]- 601.26437 234.5
[M]+ 580.28915 244.0
[M]- 580.29025 244.0
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