CID 15954623

2-pentenoic acid, 4-[[(2s)-2-[3-[(2,2-dimethyl-1-oxopropyl)amino]-2-oxo-1(2h)-pyridinyl]-3-(4-fluorophenyl)-1-oxopropyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C30H37FN4O6
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)N3C=CC=C(C3=O)NC(=O)C(C)(C)C
InChI
InChI=1S/C30H37FN4O6/c1-5-41-25(36)13-12-22(18-20-14-15-32-26(20)37)33-27(38)24(17-19-8-10-21(31)11-9-19)35-16-6-7-23(28(35)39)34-29(40)30(2,3)4/h6-13,16,20,22,24H,5,14-15,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,40)/b13-12+/t20-,22+,24-/m0/s1
InChIKey
QLFGRGREKNFEDW-SUTMKAHESA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxopyridin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2697 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.27698 234.9
[M+Na]+ 591.25892 234.3
[M-H]- 567.26242 238.3
[M+NH4]+ 586.30352 235.5
[M+K]+ 607.23286 230.6
[M+H-H2O]+ 551.26696 223.9
[M+HCOO]- 613.26790 245.6
[M+CH3COO]- 627.28355 256.6
[M+Na-2H]- 589.24437 227.6
[M]+ 568.26915 233.5
[M]- 568.27025 233.5
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.