CID 471252

Chembl325499

Structural Information

Molecular Formula
C39H38N4O7
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)OCC4=CC=CC=N4)O)O)NC(=O)C5=CC(=CC=C5)O
InChI
InChI=1S/C39H38N4O7/c44-30-18-11-16-28(24-30)37(47)41-33(22-26-12-3-1-4-13-26)35(45)36(46)34(23-27-14-5-2-6-15-27)42-38(48)31-19-7-8-20-32(31)43-39(49)50-25-29-17-9-10-21-40-29/h1-21,24,33-36,44-46H,22-23,25H2,(H,41,47)(H,42,48)(H,43,49)/t33-,34-,35-,36+/m0/s1
InChIKey
QMFFUYFALTVNOP-SKXFTCKDSA-N
Compound name
pyridin-2-ylmethyl N-[2-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(3-hydroxybenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

674.27405 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.28133 247.8
[M+Na]+ 697.26327 240.8
[M-H]- 673.26677 255.2
[M+NH4]+ 692.30787 239.4
[M+K]+ 713.23721 239.2
[M+H-H2O]+ 657.27131 233.7
[M+HCOO]- 719.27225 258.7
[M+CH3COO]- 733.28790 273.4
[M+Na-2H]- 695.24872 245.3
[M]+ 674.27350 243.9
[M]- 674.27460 243.9
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

patents stripe