CID 9961270

3-pyridylmethyl (e,4s)-7-amino-4-[[(2s)-2-[[(2s)-2-(1,3-dithiolane-2-carbonylamino)-3-methyl-butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxo-hept-2-enoate

Structural Information

Molecular Formula
C31H38FN5O6S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OCC2=CN=CC=C2)NC(=O)C3SCCS3
InChI
InChI=1S/C31H38FN5O6S2/c1-19(2)27(37-30(42)31-44-14-15-45-31)29(41)36-24(16-20-5-7-22(32)8-6-20)28(40)35-23(9-11-25(33)38)10-12-26(39)43-18-21-4-3-13-34-17-21/h3-8,10,12-13,17,19,23-24,27,31H,9,11,14-16,18H2,1-2H3,(H2,33,38)(H,35,40)(H,36,41)(H,37,42)/b12-10+/t23-,24-,27-/m0/s1
InChIKey
QEAHCISDPQIUNO-KXBXIKDDSA-N
Compound name
pyridin-3-ylmethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

659.22473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.23201 248.8
[M+Na]+ 682.21395 241.5
[M-H]- 658.21745 251.0
[M+NH4]+ 677.25855 246.3
[M+K]+ 698.18789 238.7
[M+H-H2O]+ 642.22199 238.4
[M+HCOO]- 704.22293 250.5
[M+CH3COO]- 718.23858 273.5
[M+Na-2H]- 680.19940 240.8
[M]+ 659.22418 247.5
[M]- 659.22528 247.5
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