CID 6478289

Chembl94645

Structural Information

Molecular Formula
C29H44N4O7
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)OC(C)(C)C
InChI
InChI=1S/C29H44N4O7/c1-7-39-25(35)16-14-21(13-15-24(30)34)31-26(36)23(18-20-11-9-8-10-12-20)32-27(37)22(17-19(2)3)33-28(38)40-29(4,5)6/h8-12,14,16,19,21-23H,7,13,15,17-18H2,1-6H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b16-14+/t21-,22-,23-/m0/s1
InChIKey
ZVGILEXTSAHKSA-KBIRPJCSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.321 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.32828 219.0
[M+Na]+ 583.31022 236.0
[M-H]- 559.31372 233.0
[M+NH4]+ 578.35482 232.5
[M+K]+ 599.28416 229.2
[M+H-H2O]+ 543.31826 220.7
[M+HCOO]- 605.31920 212.8
[M+CH3COO]- 619.33485 264.0
[M+Na-2H]- 581.29567 213.2
[M]+ 560.32045 212.0
[M]- 560.32155 212.0
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.