CID 471259

Chembl331294

Structural Information

Molecular Formula
C40H40N4O7
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4NC(=O)OCC5=CC=CC=N5)O)O
InChI
InChI=1S/C40H40N4O7/c1-26-30(19-12-21-35(26)45)38(48)42-33(23-27-13-4-2-5-14-27)36(46)37(47)34(24-28-15-6-3-7-16-28)43-39(49)31-18-8-9-20-32(31)44-40(50)51-25-29-17-10-11-22-41-29/h2-22,33-34,36-37,45-47H,23-25H2,1H3,(H,42,48)(H,43,49)(H,44,50)/t33-,34-,36+,37-/m0/s1
InChIKey
QYYDGLUFMLECTL-AJMLMPJCSA-N
Compound name
pyridin-2-ylmethyl N-[2-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.2897 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.29698 253.5
[M+Na]+ 711.27892 246.8
[M-H]- 687.28242 261.0
[M+NH4]+ 706.32352 244.8
[M+K]+ 727.25286 245.4
[M+H-H2O]+ 671.28696 239.3
[M+HCOO]- 733.28790 264.0
[M+CH3COO]- 747.30355 277.5
[M+Na-2H]- 709.26437 249.7
[M]+ 688.28915 250.3
[M]- 688.29025 250.3
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.