CID 15954229

(e)-(s)-4-[(s)-2-(3-{[1-(5-methyl-isoxazol-3-yl)-methanoyl]amino}-2-oxo-2h-pyridin-1-yl)-3-phenyl-propanoylamino]-5-((s)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid isopropyl ester

Structural Information

Molecular Formula
C31H35N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)/C=C/C(=O)OC(C)C
InChI
InChI=1S/C31H35N5O7/c1-19(2)42-27(37)12-11-23(18-22-13-14-32-28(22)38)33-30(40)26(17-21-8-5-4-6-9-21)36-15-7-10-24(31(36)41)34-29(39)25-16-20(3)43-35-25/h4-12,15-16,19,22-23,26H,13-14,17-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/b12-11+/t22-,23+,26-/m0/s1
InChIKey
GDKSFXZDBNFUIQ-RGTUMXNPSA-N
Compound name
propan-2-yl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

589.25366 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.26094 237.2
[M+Na]+ 612.24288 235.6
[M-H]- 588.24638 245.5
[M+NH4]+ 607.28748 235.3
[M+K]+ 628.21682 234.0
[M+H-H2O]+ 572.25092 226.3
[M+HCOO]- 634.25186 249.2
[M+CH3COO]- 648.26751 259.4
[M+Na-2H]- 610.22833 228.3
[M]+ 589.25311 238.0
[M]- 589.25421 238.0
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

patents stripe