CID 507550

(4s)-4-[[(2s)-2-acetamido-3,3-diphenyl-propanoyl]amino]-5-[[(1s)-2-[[(1s)-1-(benzyloxycarbamoyl)-3,3-difluoro-propyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C42H51F2N5O8
SMILES
CC(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)NOCC4=CC=CC=C4
InChI
InChI=1S/C42H51F2N5O8/c1-27(50)45-38(37(30-18-10-4-11-19-30)31-20-12-5-13-21-31)42(56)46-32(22-23-36(51)52)39(53)47-33(24-28-14-6-2-7-15-28)40(54)48-34(25-35(43)44)41(55)49-57-26-29-16-8-3-9-17-29/h3-5,8-13,16-21,28,32-35,37-38H,2,6-7,14-15,22-26H2,1H3,(H,45,50)(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H,51,52)/t32-,33-,34-,38-/m0/s1
InChIKey
CEKXZQCJOSOVAZ-QFOROZRWSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.37054 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.37782 278.2
[M+Na]+ 814.35976 280.5
[M-H]- 790.36326 283.1
[M+NH4]+ 809.40436 281.9
[M+K]+ 830.33370 272.8
[M+H-H2O]+ 774.36780 253.7
[M+HCOO]- 836.36874 282.4
[M+CH3COO]- 850.38439 303.4
[M+Na-2H]- 812.34521 312.0
[M]+ 791.36999 321.4
[M]- 791.37109 321.4
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.