CID 6478167

Chembl96445

Structural Information

Molecular Formula
C30H38N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H38N4O7/c1-20(2)17-24(34-30(40)41-19-22-11-7-4-8-12-22)29(39)33-25(18-21-9-5-3-6-10-21)28(38)32-23(13-15-26(31)35)14-16-27(36)37/h3-12,14,16,20,23-25H,13,15,17-19H2,1-2H3,(H2,31,35)(H,32,38)(H,33,39)(H,34,40)(H,36,37)/b16-14+/t23-,24-,25-/m0/s1
InChIKey
MYSDCGWKRZHEIC-KJGYNSNGSA-N
Compound name
(E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

566.27405 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.28133 238.3
[M+Na]+ 589.26327 232.1
[M-H]- 565.26677 240.0
[M+NH4]+ 584.30787 237.9
[M+K]+ 605.23721 232.3
[M+H-H2O]+ 549.27131 227.3
[M+HCOO]- 611.27225 252.7
[M+CH3COO]- 625.28790 262.4
[M+Na-2H]- 587.24872 229.4
[M]+ 566.27350 236.8
[M]- 566.27460 236.8
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.