CID 469638

Chembl418617

Structural Information

Molecular Formula
C46H54N4O6
SMILES
CC1([C@H]([C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]4[C@@H](C4(C)C)C(=O)NCC5=CC=CC=C5)O)O)C(=O)NCC6=CC=CC=C6)C
InChI
InChI=1S/C46H54N4O6/c1-45(2)35(41(53)47-27-31-21-13-7-14-22-31)37(45)43(55)49-33(25-29-17-9-5-10-18-29)39(51)40(52)34(26-30-19-11-6-12-20-30)50-44(56)38-36(46(38,3)4)42(54)48-28-32-23-15-8-16-24-32/h5-24,33-40,51-52H,25-28H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t33-,34-,35+,36+,37+,38+,39+,40+/m0/s1
InChIKey
XTSOTYHBCMFVQM-WIGWXFGNSA-N
Compound name
(1S,2S)-1-N-benzyl-2-N-[(2S,3R,4R,5S)-5-[[(1S,3S)-3-(benzylcarbamoyl)-2,2-dimethylcyclopropanecarbonyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylcyclopropane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.40436 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.41164 231.7
[M+Na]+ 781.39358 226.6
[M-H]- 757.39708 241.8
[M+NH4]+ 776.43818 220.3
[M+K]+ 797.36752 228.3
[M+H-H2O]+ 741.40162 228.2
[M+HCOO]- 803.40256 242.5
[M+CH3COO]- 817.41821 289.5
[M+Na-2H]- 779.37903 227.5
[M]+ 758.40381 235.9
[M]- 758.40491 235.9
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.