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

literature stripe

Patent stripe

patents stripe