CID 469641

Chembl287929

Structural Information

Molecular Formula
C42H46N4O6
SMILES
C1[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]4C[C@H]4C(=O)NCC5=CC=CC=C5)O)O)C(=O)NCC6=CC=CC=C6
InChI
InChI=1S/C42H46N4O6/c47-37(35(21-27-13-5-1-6-14-27)45-41(51)33-23-31(33)39(49)43-25-29-17-9-3-10-18-29)38(48)36(22-28-15-7-2-8-16-28)46-42(52)34-24-32(34)40(50)44-26-30-19-11-4-12-20-30/h1-20,31-38,47-48H,21-26H2,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKey
OFKWXCJKTQUOHD-LAFNQVRVSA-N
Compound name
(1R,2R)-2-N-benzyl-1-N-[(2S,3R,4R,5S)-5-[[(1R,2R)-2-(benzylcarbamoyl)cyclopropanecarbonyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]cyclopropane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.34174 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.34902 214.6
[M+Na]+ 725.33096 208.5
[M-H]- 701.33446 224.7
[M+NH4]+ 720.37556 201.5
[M+K]+ 741.30490 207.0
[M+H-H2O]+ 685.33900 208.8
[M+HCOO]- 747.33994 228.1
[M+CH3COO]- 761.35559 279.6
[M+Na-2H]- 723.31641 211.4
[M]+ 702.34119 215.7
[M]- 702.34229 215.7
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.