CID 6479021

Chembl139782

Structural Information

Molecular Formula
C28H33N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC#C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)/C=C/C(=O)OC(C)(C)C
InChI
InChI=1S/C28H33N5O7/c1-6-8-22(33-14-7-9-20(27(33)38)31-25(36)21-15-17(2)40-32-21)26(37)30-19(16-18-12-13-29-24(18)35)10-11-23(34)39-28(3,4)5/h1,7,9-11,14-15,18-19,22H,8,12-13,16H2,2-5H3,(H,29,35)(H,30,37)(H,31,36)/b11-10+/t18-,19+,22-/m0/s1
InChIKey
PNBZDIPRNVKAIB-BWZVVRHBSA-N
Compound name
tert-butyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.238 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.24528 232.8
[M+Na]+ 574.22722 234.6
[M-H]- 550.23072 234.1
[M+NH4]+ 569.27182 232.1
[M+K]+ 590.20116 231.5
[M+H-H2O]+ 534.23526 216.5
[M+HCOO]- 596.23620 238.5
[M+CH3COO]- 610.25185 252.4
[M+Na-2H]- 572.21267 223.9
[M]+ 551.23745 227.7
[M]- 551.23855 227.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.