CID 15957443

3-chloro-4-(2-{4,4-difluoro-2-[2-(3-isobutoxycarbonylamino-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-butyrylamino}-ethyl)-benzoic acid

Structural Information

Molecular Formula
C30H45ClF2N4O7
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](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C30H45ClF2N4O7/c1-16(2)11-23(35-26(38)14-22(18(5)6)37-30(43)44-15-17(3)4)28(40)36-24(13-25(32)33)27(39)34-10-9-19-7-8-20(29(41)42)12-21(19)31/h7-8,12,16-18,22-25H,9-11,13-15H2,1-6H3,(H,34,39)(H,35,38)(H,36,40)(H,37,43)(H,41,42)/t22-,23-,24-/m1/s1
InChIKey
IUZQJYOTBQAKPQ-WXFUMESZSA-N
Compound name
3-chloro-4-[2-[[(2R)-4,4-difluoro-2-[[(2R)-4-methyl-2-[[(3R)-4-methyl-3-(2-methylpropoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2945 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.30178 236.9
[M+Na]+ 669.28372 253.2
[M-H]- 645.28722 252.0
[M+NH4]+ 664.32832 252.6
[M+K]+ 685.25766 250.6
[M+H-H2O]+ 629.29176 240.8
[M+HCOO]- 691.29270 220.5
[M+CH3COO]- 705.30835 279.6
[M+Na-2H]- 667.26917 230.5
[M]+ 646.29395 228.7
[M]- 646.29505 228.7
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.