CID 503472

Chembl216266

Structural Information

Molecular Formula
C51H63F2N7O14
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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/C51H63F2N7O14/c1-30(61)54-39(28-43(66)67)49(71)55-36(23-25-42(64)65)47(69)59-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(73)56-35(22-24-41(62)63)46(68)57-37(26-31-14-6-2-7-15-31)48(70)58-38(27-40(52)53)50(72)60-74-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,54,61)(H,55,71)(H,56,73)(H,57,68)(H,58,70)(H,59,69)(H,60,72)(H,62,63)(H,64,65)(H,66,67)/t35-,36-,37-,38-,39-,45-/m0/s1
InChIKey
XCUYYOPASQHWDC-FNMDYEDDSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1035.4401 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.4474 313.2
[M+Na]+ 1058.4293 309.2
[M-H]- 1034.4328 321.5
[M+NH4]+ 1053.4739 315.4
[M+K]+ 1074.4033 303.9
[M+H-H2O]+ 1018.4374 285.6
[M+HCOO]- 1080.4383 314.9
[M+CH3COO]- 1094.4540 316.5
[M+Na-2H]- 1056.4148 352.7
[M]+ 1035.4396 353.8
[M]- 1035.4406 353.8
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.