CID 6478290

Chembl96534

Structural Information

Molecular Formula
C26H38N4O6S
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)SC
InChI
InChI=1S/C26H38N4O6S/c1-5-36-23(32)14-12-19(11-13-22(27)31)28-24(33)21(16-18-9-7-6-8-10-18)29-25(34)20(15-17(2)3)30-26(35)37-4/h6-10,12,14,17,19-21H,5,11,13,15-16H2,1-4H3,(H2,27,31)(H,28,33)(H,29,34)(H,30,35)/b14-12+/t19-,20-,21-/m0/s1
InChIKey
NNFWFKGSPCSQRO-RBHNAOFVSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(methylsulfanylcarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2512 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.25848 233.7
[M+Na]+ 557.24042 228.4
[M-H]- 533.24392 233.2
[M+NH4]+ 552.28502 236.7
[M+K]+ 573.21436 227.4
[M+H-H2O]+ 517.24846 223.5
[M+HCOO]- 579.24940 218.8
[M+CH3COO]- 593.26505 256.9
[M+Na-2H]- 555.22587 223.4
[M]+ 534.25065 235.7
[M]- 534.25175 235.7
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

No patent data available for this compound.