CID 6478629

Chembl19333

Structural Information

Molecular Formula
C31H44FN3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)CC(=O)[C@H](CC(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C31H44FN3O6S/c1-4-41-29(38)16-14-24(13-15-28(33)37)34-30(39)22(18-21-9-11-23(32)12-10-21)19-27(36)26(17-20(2)3)35-31(40)42-25-7-5-6-8-25/h9-12,14,16,20,22,24-26H,4-8,13,15,17-19H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)/b16-14+/t22-,24+,26+/m1/s1
InChIKey
UVFDACQGIMRIDY-IFDUXCRCSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-5-(cyclopentylsulfanylcarbonylamino)-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.29346 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.30074 251.0
[M+Na]+ 628.28268 244.2
[M-H]- 604.28618 251.7
[M+NH4]+ 623.32728 252.6
[M+K]+ 644.25662 242.3
[M+H-H2O]+ 588.29072 241.0
[M+HCOO]- 650.29166 256.8
[M+CH3COO]- 664.30731 266.6
[M+Na-2H]- 626.26813 236.3
[M]+ 605.29291 250.9
[M]- 605.29401 250.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.