CID 3073124

Thiopyrano(2,3-c)pyrrole, octahydro-6-((2-(dimethylamino)phenyl)acetyl)-4,4-diphenyl-, cis-(+-)-

Structural Information

Molecular Formula
C29H32N2O2S2
SMILES
CN(C)C1=CC=CC=C1CC(=O)N2C[C@@H]3[C@H](C2)OCCC3(SC4=CC=CC=C4)SC5=CC=CC=C5
InChI
InChI=1S/C29H32N2O2S2/c1-30(2)26-16-10-9-11-22(26)19-28(32)31-20-25-27(21-31)33-18-17-29(25,34-23-12-5-3-6-13-23)35-24-14-7-4-8-15-24/h3-16,25,27H,17-21H2,1-2H3/t25-,27+/m1/s1
InChIKey
HGBDIVUCNBMDBC-VPUSJEBWSA-N
Compound name
1-[(4aR,7aR)-4,4-bis(phenylsulfanyl)-2,3,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-2-[2-(dimethylamino)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.19052 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.19780 211.4
[M+Na]+ 527.17974 224.1
[M+NH4]+ 522.22434 221.7
[M+K]+ 543.15368 211.7
[M-H]- 503.18324 221.6
[M+Na-2H]- 525.16519 221.8
[M]+ 504.18997 217.4
[M]- 504.19107 217.4
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.