CID 6478246

Chembl97527

Structural Information

Molecular Formula
C28H42N4O7
SMILES
CCC[C@@H](C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C28H42N4O7/c1-5-10-22(26(35)30-21(13-15-24(29)33)14-16-25(34)38-6-2)31-27(36)23(17-19(3)4)32-28(37)39-18-20-11-8-7-9-12-20/h7-9,11-12,14,16,19,21-23H,5-6,10,13,15,17-18H2,1-4H3,(H2,29,33)(H,30,35)(H,31,36)(H,32,37)/b16-14+/t21-,22-,23-/m0/s1
InChIKey
DTXPHTDZYCHFGM-KBIRPJCSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-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

546.30536 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.31264 223.4
[M+Na]+ 569.29458 240.7
[M-H]- 545.29808 235.0
[M+NH4]+ 564.33918 235.4
[M+K]+ 585.26852 232.1
[M+H-H2O]+ 529.30262 226.7
[M+HCOO]- 591.30356 216.4
[M+CH3COO]- 605.31921 261.5
[M+Na-2H]- 567.28003 217.0
[M]+ 546.30481 214.5
[M]- 546.30591 214.5
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.