CID 16727740

(2s)-2-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-2-[4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]phenyl]acetyl]amino]-4,4-difluoro-butanoic acid

Structural Information

Molecular Formula
C39H44F2N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)C(=O)N[C@@H](CC(F)F)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H44F2N4O8/c1-38(2,3)33(45-37(50)53-39(4,5)6)35(47)44-32(34(46)43-29(36(48)49)21-31(40)41)23-13-15-24(16-14-23)52-30-20-27(22-11-9-8-10-12-22)42-28-19-25(51-7)17-18-26(28)30/h8-20,29,31-33H,21H2,1-7H3,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t29-,32-,33+/m0/s1
InChIKey
QNBOKHBRPGENGX-QPWONNCLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]acetyl]amino]-4,4-difluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.31274 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.32002 265.9
[M+Na]+ 757.30196 261.3
[M-H]- 733.30546 268.9
[M+NH4]+ 752.34656 259.1
[M+K]+ 773.27590 263.4
[M+H-H2O]+ 717.31000 253.1
[M+HCOO]- 779.31094 271.6
[M+CH3COO]- 793.32659 291.7
[M+Na-2H]- 755.28741 262.1
[M]+ 734.31219 267.7
[M]- 734.31329 267.7
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.