CID 120668

Yohimbyl alcohol cyclic sulfite ester

Structural Information

Molecular Formula
C20H24N2O3S
SMILES
C1CC2C(COS(=O)O2)C3C1CN4CCC5=C(C4C3)NC6=CC=CC=C56
InChI
InChI=1S/C20H24N2O3S/c23-26-24-11-16-15-9-18-20-14(13-3-1-2-4-17(13)21-20)7-8-22(18)10-12(15)5-6-19(16)25-26/h1-4,12,15-16,18-19,21H,5-11H2
InChIKey
LQYRZOSVKDSOFB-UHFFFAOYSA-N
Compound name
6,8-dioxa-7lambda4-thia-14,24-diazahexacyclo[12.11.0.03,12.04,9.017,25.018,23]pentacosa-17(25),18,20,22-tetraene 7-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.15076 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15804 175.4
[M+Na]+ 395.13998 182.0
[M-H]- 371.14348 178.8
[M+NH4]+ 390.18458 188.6
[M+K]+ 411.11392 177.8
[M+H-H2O]+ 355.14802 167.7
[M+HCOO]- 417.14896 176.2
[M+CH3COO]- 431.16461 183.3
[M+Na-2H]- 393.12543 177.8
[M]+ 372.15021 172.4
[M]- 372.15131 172.4
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.