CID 15957442

3-chloro-4-[2-[[(2r)-4,4-difluoro-2-[[(2r)-2-[[(3s)-6-hydroxy-3-(isobutoxycarbonylamino)-6-oxo-hexanoyl]amino]-4-methyl-pentanoyl]amino]butanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C30H43ClF2N4O9
SMILES
CC(C)C[C@H](C(=O)N[C@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)C[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C30H43ClF2N4O9/c1-16(2)11-22(36-25(38)13-20(7-8-26(39)40)35-30(45)46-15-17(3)4)28(42)37-23(14-24(32)33)27(41)34-10-9-18-5-6-19(29(43)44)12-21(18)31/h5-6,12,16-17,20,22-24H,7-11,13-15H2,1-4H3,(H,34,41)(H,35,45)(H,36,38)(H,37,42)(H,39,40)(H,43,44)/t20-,22+,23+/m0/s1
InChIKey
HTISDQIAHARBBX-MDNUFGMLSA-N
Compound name
4-[2-[[(2R)-2-[[(2R)-2-[[(3S)-5-carboxy-3-(2-methylpropoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.2687 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.27598 237.7
[M+Na]+ 699.25792 252.5
[M-H]- 675.26142 253.8
[M+NH4]+ 694.30252 252.8
[M+K]+ 715.23186 249.4
[M+H-H2O]+ 659.26596 240.7
[M+HCOO]- 721.26690 220.3
[M+CH3COO]- 735.28255 281.4
[M+Na-2H]- 697.24337 230.5
[M]+ 676.26815 229.2
[M]- 676.26925 229.2
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.