CID 460925

168912-67-2

Structural Information

Molecular Formula
C34H36N2O6
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=C(C(=CC=C4)O)C)O)O
InChI
InChI=1S/C34H36N2O6/c1-21-25(15-9-17-29(21)37)33(41)35-27(19-23-11-5-3-6-12-23)31(39)32(40)28(20-24-13-7-4-8-14-24)36-34(42)26-16-10-18-30(38)22(26)2/h3-18,27-28,31-32,37-40H,19-20H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-,31-,32+/m0/s1
InChIKey
POHNQANVSQQXSL-IQXRZRKZSA-N
Compound name
N-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2573 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.26458 235.8
[M+Na]+ 591.24652 233.1
[M-H]- 567.25002 241.6
[M+NH4]+ 586.29112 234.3
[M+K]+ 607.22046 230.0
[M+H-H2O]+ 551.25456 224.4
[M+HCOO]- 613.25550 247.0
[M+CH3COO]- 627.27115 255.3
[M+Na-2H]- 589.23197 229.3
[M]+ 568.25675 232.6
[M]- 568.25785 232.6
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.