CID 10143805

2-pentenoic acid, 4-[[[(3s)-8-chloro-1,2,3,5-tetrahydro-6-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-5-oxo-3-indolizinyl]carbonyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C25H28ClN5O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCC3=C(C=C(C(=O)N23)NC(=O)C4=NOC(=C4)C)Cl
InChI
InChI=1S/C25H28ClN5O7/c1-3-37-21(32)7-4-15(11-14-8-9-27-22(14)33)28-24(35)20-6-5-19-16(26)12-18(25(36)31(19)20)29-23(34)17-10-13(2)38-30-17/h4,7,10,12,14-15,20H,3,5-6,8-9,11H2,1-2H3,(H,27,33)(H,28,35)(H,29,34)/b7-4+/t14-,15+,20-/m0/s1
InChIKey
UZELIBJIONIBAH-BMQYJDPHSA-N
Compound name
ethyl (E,4S)-4-[[(3S)-8-chloro-6-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

545.1677 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.17498 226.8
[M+Na]+ 568.15692 229.7
[M-H]- 544.16042 234.1
[M+NH4]+ 563.20152 231.7
[M+K]+ 584.13086 226.9
[M+H-H2O]+ 528.16496 219.5
[M+HCOO]- 590.16590 236.1
[M+CH3COO]- 604.18155 248.5
[M+Na-2H]- 566.14237 217.9
[M]+ 545.16715 230.8
[M]- 545.16825 230.8
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