CID 468813

Chembl299667

Structural Information

Molecular Formula
C30H39N3O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C30H39N3O9/c1-30(2,3)42-29(41)33-22(16-19-10-6-4-7-11-19)24(34)18-25(35)31-21(14-15-26(36)37)27(38)32-23(28(39)40)17-20-12-8-5-9-13-20/h4-13,21-24,34H,14-18H2,1-3H3,(H,31,35)(H,32,38)(H,33,41)(H,36,37)(H,39,40)/t21-,22-,23-,24-/m0/s1
InChIKey
MOBNUDWVPFXVGI-ZJZGAYNASA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.2686 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.27588 235.2
[M+Na]+ 608.25782 228.5
[M-H]- 584.26132 234.9
[M+NH4]+ 603.30242 220.8
[M+K]+ 624.23176 230.7
[M+H-H2O]+ 568.26586 225.6
[M+HCOO]- 630.26680 206.7
[M+CH3COO]- 644.28245 258.9
[M+Na-2H]- 606.24327 228.3
[M]+ 585.26805 234.9
[M]- 585.26915 234.9
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.