CID 6478291

Chembl95182

Structural Information

Molecular Formula
C27H40N4O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)SCC
InChI
InChI=1S/C27H40N4O6S/c1-5-37-24(33)15-13-20(12-14-23(28)32)29-25(34)22(17-19-10-8-7-9-11-19)30-26(35)21(16-18(3)4)31-27(36)38-6-2/h7-11,13,15,18,20-22H,5-6,12,14,16-17H2,1-4H3,(H2,28,32)(H,29,34)(H,30,35)(H,31,36)/b15-13+/t20-,21-,22-/m0/s1
InChIKey
QMZHSGPRTLCOGB-JKCGXOLOSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(ethylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.26685 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.27413 237.8
[M+Na]+ 571.25607 232.0
[M-H]- 547.25957 237.6
[M+NH4]+ 566.30067 240.0
[M+K]+ 587.23001 230.8
[M+H-H2O]+ 531.26411 227.5
[M+HCOO]- 593.26505 221.8
[M+CH3COO]- 607.28070 259.6
[M+Na-2H]- 569.24152 227.0
[M]+ 548.26630 221.8
[M]- 548.26740 221.8
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

No patent data available for this compound.