CID 3011053

Schembl7277467

Structural Information

Molecular Formula
C44H52F2N4O7
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)(F)F)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H52F2N4O7/c1-29(2)37(49-42(54)56-27-33-21-13-7-14-22-33)40(52)47-35(25-31-17-9-5-10-18-31)39(51)44(45,46)36(26-32-19-11-6-12-20-32)48-41(53)38(30(3)4)50-43(55)57-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,51H,25-28H2,1-4H3,(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t35?,36?,37-,38-,39?/m0/s1
InChIKey
IVTBEPDHUZULKW-SZKDOGBVSA-N
Compound name
benzyl N-[(2S)-1-[[3,3-difluoro-4-hydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

786.38043 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.38771 276.8
[M+Na]+ 809.36965 265.3
[M-H]- 785.37315 280.5
[M+NH4]+ 804.41425 266.4
[M+K]+ 825.34359 267.3
[M+H-H2O]+ 769.37769 262.6
[M+HCOO]- 831.37863 283.5
[M+CH3COO]- 845.39428 299.5
[M+Na-2H]- 807.35510 268.3
[M]+ 786.37988 273.6
[M]- 786.38098 273.6
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

patents stripe