CID 15955754

6-carbamoyl-4-{2-[3-methyl-2-(2-phenoxy-acetylamino)-butyrylamino]-3-phenyl-propionylamino}-hex-2-enoic acid ethyl ester

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)COC2=CC=CC=C2
InChI
InChI=1S/C31H40N4O7/c1-4-41-28(38)18-16-23(15-17-26(32)36)33-30(39)25(19-22-11-7-5-8-12-22)34-31(40)29(21(2)3)35-27(37)20-42-24-13-9-6-10-14-24/h5-14,16,18,21,23,25,29H,4,15,17,19-20H2,1-3H3,(H2,32,36)(H,33,39)(H,34,40)(H,35,37)/b18-16+/t23-,25-,29-/m0/s1
InChIKey
CNULJGCLJYVGPR-NNSJWXBKSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

580.2897 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29698 243.1
[M+Na]+ 603.27892 236.9
[M-H]- 579.28242 245.9
[M+NH4]+ 598.32352 231.2
[M+K]+ 619.25286 237.5
[M+H-H2O]+ 563.28696 231.7
[M+HCOO]- 625.28790 258.6
[M+CH3COO]- 639.30355 267.0
[M+Na-2H]- 601.26437 234.1
[M]+ 580.28915 243.7
[M]- 580.29025 243.7
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