CID 507570

4-(2-{(r)-2-[(s)-2-((s)-4-carboxy-2-isobutoxycarbonylamino-butanoylamino)-4,4-difluoro-butanoylamino]-3-mercapto-propanoylamino}-ethyl)-benzoic acid

Structural Information

Molecular Formula
C26H36F2N4O9S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C26H36F2N4O9S/c1-14(2)12-41-26(40)32-17(7-8-21(33)34)23(36)30-18(11-20(27)28)24(37)31-19(13-42)22(35)29-10-9-15-3-5-16(6-4-15)25(38)39/h3-6,14,17-20,42H,7-13H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,40)(H,33,34)(H,38,39)/t17-,18-,19-/m0/s1
InChIKey
WESCUCVSHFHILW-FHWLQOOXSA-N
Compound name
4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4,4-difluorobutanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.2171 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.22438 235.7
[M+Na]+ 641.20632 248.3
[M-H]- 617.20982 247.3
[M+NH4]+ 636.25092 247.4
[M+K]+ 657.18026 243.2
[M+H-H2O]+ 601.21436 237.6
[M+HCOO]- 663.21530 220.0
[M+CH3COO]- 677.23095 268.5
[M+Na-2H]- 639.19177 226.8
[M]+ 618.21655 225.4
[M]- 618.21765 225.4
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

No patent data available for this compound.