CID 15954235

Schembl7712838

Structural Information

Molecular Formula
C28H30ClN3O5
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)CC(=O)C2=CC=C(N2)C3=CC=CC=C3Cl
InChI
InChI=1S/C28H30ClN3O5/c1-3-7-18(17-25(33)24-12-11-23(32-24)21-8-5-6-9-22(21)29)28(36)31-20(10-13-26(34)37-4-2)16-19-14-15-30-27(19)35/h1,5-6,8-13,18-20,32H,4,7,14-17H2,2H3,(H,30,35)(H,31,36)/b13-10+/t18-,19+,20-/m1/s1
InChIKey
PYFQGARBMXDCRY-HYNZEADFSA-N
Compound name
ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

523.1874 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.19468 230.1
[M+Na]+ 546.17662 233.5
[M-H]- 522.18012 230.6
[M+NH4]+ 541.22122 233.6
[M+K]+ 562.15056 224.2
[M+H-H2O]+ 506.18466 214.6
[M+HCOO]- 568.18560 232.9
[M+CH3COO]- 582.20125 241.8
[M+Na-2H]- 544.16207 218.1
[M]+ 523.18685 223.9
[M]- 523.18795 223.9
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