CID 6478247

Chembl98560

Structural Information

Molecular Formula
C29H44N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C29H44N4O7/c1-6-39-26(35)15-13-22(12-14-25(30)34)31-27(36)23(16-19(2)3)32-28(37)24(17-20(4)5)33-29(38)40-18-21-10-8-7-9-11-21/h7-11,13,15,19-20,22-24H,6,12,14,16-18H2,1-5H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b15-13+/t22-,23-,24-/m0/s1
InChIKey
SZTIYVWWUKJFBY-CWLOZIPZSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.321 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.32828 224.9
[M+Na]+ 583.31022 242.5
[M-H]- 559.31372 237.5
[M+NH4]+ 578.35482 238.4
[M+K]+ 599.28416 234.9
[M+H-H2O]+ 543.31826 228.7
[M+HCOO]- 605.31920 215.2
[M+CH3COO]- 619.33485 265.2
[M+Na-2H]- 581.29567 218.9
[M]+ 560.32045 216.3
[M]- 560.32155 216.3
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.