CID 3011271

Bdbm9590

Structural Information

Molecular Formula
C36H40N2O8
SMILES
C1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=C(C=C3)C(=O)N)O)O)OCC4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C36H40N2O8/c37-35(41)29-15-11-27(12-16-29)21-45-31(23-43-19-25-7-3-1-4-8-25)33(39)34(40)32(24-44-20-26-9-5-2-6-10-26)46-22-28-13-17-30(18-14-28)36(38)42/h1-18,31-34,39-40H,19-24H2,(H2,37,41)(H2,38,42)/t31-,32-,33-,34-/m1/s1
InChIKey
PCVIEYFSLMWULW-YFRBGRBWSA-N
Compound name
4-[[(2R,3S,4S,5R)-5-[(4-carbamoylphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.27844 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.28572 247.8
[M+Na]+ 651.26766 242.2
[M-H]- 627.27116 253.6
[M+NH4]+ 646.31226 243.4
[M+K]+ 667.24160 241.3
[M+H-H2O]+ 611.27570 234.3
[M+HCOO]- 673.27664 260.0
[M+CH3COO]- 687.29229 266.2
[M+Na-2H]- 649.25311 241.1
[M]+ 628.27789 248.2
[M]- 628.27899 248.2
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.