CID 6476891

Chembl19454

Structural Information

Molecular Formula
C29H41FN4O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](C(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C29H41FN4O6S/c1-4-40-25(36)16-14-21(13-15-24(31)35)32-27(37)23(17-19-9-11-20(30)12-10-19)33-28(38)26(18(2)3)34-29(39)41-22-7-5-6-8-22/h9-12,14,16,18,21-23,26H,4-8,13,15,17H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b16-14+/t21-,23-,26-/m0/s1
InChIKey
VFCPSSHJPRADCU-FJLXDMBNSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

592.2731 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.28038 245.1
[M+Na]+ 615.26232 238.3
[M-H]- 591.26582 246.1
[M+NH4]+ 610.30692 246.9
[M+K]+ 631.23626 237.2
[M+H-H2O]+ 575.27036 234.8
[M+HCOO]- 637.27130 252.5
[M+CH3COO]- 651.28695 265.9
[M+Na-2H]- 613.24777 232.3
[M]+ 592.27255 243.5
[M]- 592.27365 243.5
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.