CID 464190

Gs3333

Structural Information

Molecular Formula
C34H38N2O6S
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@@H]([C@H]([C@H]([C@H](S2(=O)=O)CC3=CC=CC=C3)OCC4=CC(=CC=C4)N)O)O)OCC5=CC(=CC=C5)N
InChI
InChI=1S/C34H38N2O6S/c35-27-15-7-13-25(17-27)21-41-33-29(19-23-9-3-1-4-10-23)43(39,40)30(20-24-11-5-2-6-12-24)34(32(38)31(33)37)42-22-26-14-8-16-28(36)18-26/h1-18,29-34,37-38H,19-22,35-36H2/t29-,30-,31-,32-,33+,34+/m1/s1
InChIKey
JFKIHXVQWVFSNI-FCJVTMLMSA-N
Compound name
(2R,3R,4R,5R,6R,7R)-3,6-bis[(3-aminophenyl)methoxy]-2,7-dibenzyl-1,1-dioxothiepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

104
Patents

602.24506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.25234 251.9
[M+Na]+ 625.23428 252.9
[M-H]- 601.23778 262.8
[M+NH4]+ 620.27888 253.0
[M+K]+ 641.20822 253.5
[M+H-H2O]+ 585.24232 240.7
[M+HCOO]- 647.24326 262.1
[M+CH3COO]- 661.25891 254.8
[M+Na-2H]- 623.21973 246.9
[M]+ 602.24451 248.1
[M]- 602.24561 248.1
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.