CID 6478301

Chembl95083

Structural Information

Molecular Formula
C26H38N4O7
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)CO
InChI
InChI=1S/C26H38N4O7/c1-4-37-24(34)13-11-19(10-12-22(27)32)28-25(35)21(15-18-8-6-5-7-9-18)30-26(36)20(14-17(2)3)29-23(33)16-31/h5-9,11,13,17,19-21,31H,4,10,12,14-16H2,1-3H3,(H2,27,32)(H,28,35)(H,29,33)(H,30,36)/b13-11+/t19-,20-,21-/m0/s1
InChIKey
SVYSDMGUEXPUJY-DWHISDOESA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.27405 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.28133 214.5
[M+Na]+ 541.26327 231.0
[M-H]- 517.26677 226.2
[M+NH4]+ 536.30787 224.2
[M+K]+ 557.23721 221.8
[M+H-H2O]+ 501.27131 218.9
[M+HCOO]- 563.27225 206.5
[M+CH3COO]- 577.28790 254.7
[M+Na-2H]- 539.24872 218.6
[M]+ 518.27350 204.4
[M]- 518.27460 204.4
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

No patent data available for this compound.