CID 3073134

146674-65-9

Structural Information

Molecular Formula
C28H30N2O3S
SMILES
C1CC([C@H]2CN(C[C@H]2C1(CC3=CC=CC=C3)SC4=CC=CC=C4)C(=N)C5=CC=CC=C5O)(O)O
InChI
InChI=1S/C28H30N2O3S/c29-26(22-13-7-8-14-25(22)31)30-18-23-24(19-30)28(32,33)16-15-27(23,17-20-9-3-1-4-10-20)34-21-11-5-2-6-12-21/h1-14,23-24,29,31-33H,15-19H2/t23-,24+,27?/m1/s1
InChIKey
NGYPMXAROYCDNM-AVPLEESXSA-N
Compound name
(3aR,7aS)-7-benzyl-2-(2-hydroxybenzenecarboximidoyl)-7-phenylsulfanyl-1,3,3a,5,6,7a-hexahydroisoindole-4,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.19772 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20500 211.3
[M+Na]+ 497.18694 215.1
[M-H]- 473.19044 218.3
[M+NH4]+ 492.23154 221.8
[M+K]+ 513.16088 207.5
[M+H-H2O]+ 457.19498 202.3
[M+HCOO]- 519.19592 218.7
[M+CH3COO]- 533.21157 217.0
[M+Na-2H]- 495.17239 210.7
[M]+ 474.19717 206.7
[M]- 474.19827 206.7
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.