CID 15954236

4-(2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2h-pyridin-1-yl}-acetylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C23H27N5O7
SMILES
CCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)CN2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C23H27N5O7/c1-3-34-20(30)7-6-16(12-15-8-9-24-21(15)31)25-19(29)13-28-10-4-5-17(23(28)33)26-22(32)18-11-14(2)35-27-18/h4-7,10-11,15-16H,3,8-9,12-13H2,1-2H3,(H,24,31)(H,25,29)(H,26,32)/b7-6+/t15?,16-/m1/s1
InChIKey
WNZSAVKOHZEXKQ-PVWANSIOSA-N
Compound name
ethyl (E,4S)-4-[[2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.19104 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19832 212.5
[M+Na]+ 508.18026 214.3
[M-H]- 484.18376 218.1
[M+NH4]+ 503.22486 215.7
[M+K]+ 524.15420 212.4
[M+H-H2O]+ 468.18830 202.5
[M+HCOO]- 530.18924 227.9
[M+CH3COO]- 544.20489 238.5
[M+Na-2H]- 506.16571 206.7
[M]+ 485.19049 214.2
[M]- 485.19159 214.2
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.