CID 6478676

Chembl139662

Structural Information

Molecular Formula
C29H35N5O7
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)OCC(C)(C)C
InChI
InChI=1S/C29H35N5O7/c1-6-8-23(34-14-7-9-21(28(34)39)32-26(37)22-15-18(2)41-33-22)27(38)31-20(16-19-12-13-30-25(19)36)10-11-24(35)40-17-29(3,4)5/h1,7,9-11,14-15,19-20,23H,8,12-13,16-17H2,2-5H3,(H,30,36)(H,31,38)(H,32,37)/b11-10+/t19-,20+,23-/m0/s1
InChIKey
KSGAFRHBMCBDPJ-SKDZITBJSA-N
Compound name
2,2-dimethylpropyl (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

1
Patents

565.25366 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.26094 236.3
[M+Na]+ 588.24288 237.7
[M-H]- 564.24638 237.4
[M+NH4]+ 583.28748 235.1
[M+K]+ 604.21682 234.4
[M+H-H2O]+ 548.25092 219.9
[M+HCOO]- 610.25186 241.7
[M+CH3COO]- 624.26751 254.9
[M+Na-2H]- 586.22833 227.1
[M]+ 565.25311 231.5
[M]- 565.25421 231.5
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.