CID 118753160

Chembl3526804

Structural Information

Molecular Formula
C28H35FN4O9S2
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C(=O)O)/C3)SSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C28H35FN4O9S2/c29-18-4-2-1-3-17(18)25(26(40)15-5-6-15)33-10-9-21(16(13-33)11-23(36)37)44-43-14-20(28(42)31-12-24(38)39)32-27(41)19(30)7-8-22(34)35/h1-4,11,15,19-21,25H,5-10,12-14,30H2,(H,31,42)(H,32,41)(H,34,35)(H,36,37)(H,38,39)/b16-11-/t19-,20-,21?,25?/m0/s1
InChIKey
INNZXMKKMOQIEU-PFJWJQAKSA-N
Compound name
(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3Z)-3-(carboxymethylidene)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.1829 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.19018 217.2
[M+Na]+ 677.17212 210.6
[M-H]- 653.17562 214.9
[M+NH4]+ 672.21672 207.7
[M+K]+ 693.14606 205.6
[M+H-H2O]+ 637.18016 209.8
[M+HCOO]- 699.18110 213.4
[M+CH3COO]- 713.19675 267.8
[M+Na-2H]- 675.15757 210.2
[M]+ 654.18235 216.9
[M]- 654.18345 216.9
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.