CID 5271093

Ethyl (e,4s)-4-[(4-bromo-6-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

Molecular Formula
C23H27BrN2O4
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=C(C=C(C=C3)C)C(C2)Br
InChI
InChI=1S/C23H27BrN2O4/c1-3-30-21(27)7-6-18(12-16-8-9-25-22(16)28)26-23(29)17-11-15-5-4-14(2)10-19(15)20(24)13-17/h4-7,10-11,16,18,20H,3,8-9,12-13H2,1-2H3,(H,25,28)(H,26,29)/b7-6+/t16-,18+,20?/m0/s1
InChIKey
SAGXIQPGWZQFPZ-OIYKGMAPSA-N
Compound name
ethyl (E,4S)-4-[(4-bromo-6-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

474.11542 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.12270 209.2
[M+Na]+ 497.10464 214.6
[M-H]- 473.10814 215.0
[M+NH4]+ 492.14924 221.1
[M+K]+ 513.07858 201.7
[M+H-H2O]+ 457.11268 206.7
[M+HCOO]- 519.11362 221.0
[M+CH3COO]- 533.12927 230.5
[M+Na-2H]- 495.09009 205.2
[M]+ 474.11487 225.3
[M]- 474.11597 225.3
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