CID 6478678

Chembl343497

Structural Information

Molecular Formula
C27H31N5O7
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
InChI
InChI=1S/C27H31N5O7/c1-5-7-22(32-13-6-8-20(27(32)37)30-25(35)21-14-17(4)39-31-21)26(36)29-19(9-10-23(33)38-16(2)3)15-18-11-12-28-24(18)34/h1,6,8-10,13-14,16,18-19,22H,7,11-12,15H2,2-4H3,(H,28,34)(H,29,36)(H,30,35)/b10-9+/t18-,19+,22-/m0/s1
InChIKey
MBRDZIGTYCVYCV-FRRZSUEUSA-N
Compound name
propan-2-yl (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

537.22235 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.22963 227.5
[M+Na]+ 560.21157 229.2
[M-H]- 536.21507 228.5
[M+NH4]+ 555.25617 227.0
[M+K]+ 576.18551 225.9
[M+H-H2O]+ 520.21961 210.6
[M+HCOO]- 582.22055 234.0
[M+CH3COO]- 596.23620 250.9
[M+Na-2H]- 558.19702 216.8
[M]+ 537.22180 222.1
[M]- 537.22290 222.1
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.