CID 6478278

Chembl93448

Structural Information

Molecular Formula
C29H36N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H36N4O8/c1-2-40-26(36)16-14-22(13-15-25(30)35)31-27(37)23(17-20-9-5-3-6-10-20)32-28(38)24(18-34)33-29(39)41-19-21-11-7-4-8-12-21/h3-12,14,16,22-24,34H,2,13,15,17-19H2,1H3,(H2,30,35)(H,31,37)(H,32,38)(H,33,39)/b16-14+/t22-,23-,24-/m0/s1
InChIKey
KIGBQEJLGDIXIR-XRCAEMSVSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2533 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.26058 235.5
[M+Na]+ 591.24252 229.7
[M-H]- 567.24602 237.3
[M+NH4]+ 586.28712 235.0
[M+K]+ 607.21646 230.2
[M+H-H2O]+ 551.25056 224.1
[M+HCOO]- 613.25150 251.4
[M+CH3COO]- 627.26715 260.4
[M+Na-2H]- 589.22797 228.6
[M]+ 568.25275 235.5
[M]- 568.25385 235.5
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.