CID 3011283

Bdbm9602

Structural Information

Molecular Formula
C36H38O10
SMILES
C1=CC=C(C=C1)CO[C@H](COCC2=CC=C(C=C2)C(=O)O)[C@H]([C@@H]([C@@H](COCC3=CC=C(C=C3)C(=O)O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C36H38O10/c37-33(31(45-21-25-7-3-1-4-8-25)23-43-19-27-11-15-29(16-12-27)35(39)40)34(38)32(46-22-26-9-5-2-6-10-26)24-44-20-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)/t31-,32-,33-,34-/m1/s1
InChIKey
NBGTVKUIAHMTEZ-YFRBGRBWSA-N
Compound name
4-[[(2R,3S,4S,5R)-6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

630.2465 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.25378 245.4
[M+Na]+ 653.23572 240.1
[M-H]- 629.23922 249.7
[M+NH4]+ 648.28032 240.4
[M+K]+ 669.20966 239.7
[M+H-H2O]+ 613.24376 232.4
[M+HCOO]- 675.24470 254.1
[M+CH3COO]- 689.26035 256.5
[M+Na-2H]- 651.22117 238.8
[M]+ 630.24595 248.2
[M]- 630.24705 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.