CID 6478686

Chembl140274

Structural Information

Molecular Formula
C28H31N5O7
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)OC4CCC4
InChI
InChI=1S/C28H31N5O7/c1-3-6-23(33-14-5-9-21(28(33)38)31-26(36)22-15-17(2)40-32-22)27(37)30-19(16-18-12-13-29-25(18)35)10-11-24(34)39-20-7-4-8-20/h1,5,9-11,14-15,18-20,23H,4,6-8,12-13,16H2,2H3,(H,29,35)(H,30,37)(H,31,36)/b11-10+/t18-,19+,23-/m0/s1
InChIKey
NAAPUTBPXQUAAW-ZBVVWYEHSA-N
Compound name
cyclobutyl (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

2
Patents

549.22235 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.22963 228.5
[M+Na]+ 572.21157 226.5
[M-H]- 548.21507 230.8
[M+NH4]+ 567.25617 221.3
[M+K]+ 588.18551 227.3
[M+H-H2O]+ 532.21961 205.6
[M+HCOO]- 594.22055 233.2
[M+CH3COO]- 608.23620 252.4
[M+Na-2H]- 570.19702 217.1
[M]+ 549.22180 228.4
[M]- 549.22290 228.4
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.