CID 460926

Chembl45914

Structural Information

Molecular Formula
C34H38N4O4
SMILES
CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)N)C)O)O
InChI
InChI=1S/C34H38N4O4/c1-21-25(15-9-17-27(21)35)33(41)37-29(19-23-11-5-3-6-12-23)31(39)32(40)30(20-24-13-7-4-8-14-24)38-34(42)26-16-10-18-28(36)22(26)2/h3-18,29-32,39-40H,19-20,35-36H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31-,32+/m0/s1
InChIKey
ZNUSDDUEKOZNNJ-RTNMLALUSA-N
Compound name
3-amino-N-[(2S,3R,4S,5S)-5-[(3-amino-2-methylbenzoyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2893 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29658 238.2
[M+Na]+ 589.27852 235.2
[M-H]- 565.28202 245.5
[M+NH4]+ 584.32312 237.3
[M+K]+ 605.25246 231.9
[M+H-H2O]+ 549.28656 226.3
[M+HCOO]- 611.28750 252.8
[M+CH3COO]- 625.30315 264.7
[M+Na-2H]- 587.26397 231.6
[M]+ 566.28875 232.8
[M]- 566.28985 232.8
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.