CID 72201063

Pterygospermin

Structural Information

Molecular Formula
C22H18N2O2S2
SMILES
C1=CC=C(C=C1)CN2C(=S)OC23C=CC4(C=C3)N(C(=S)O4)CC5=CC=CC=C5
InChI
InChI=1S/C22H18N2O2S2/c27-19-23(15-17-7-3-1-4-8-17)21(25-19)11-13-22(14-12-21)24(20(28)26-22)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey
OGWNPNIRZURLGD-UHFFFAOYSA-N
Compound name
1,8-dibenzyl-3,10-dioxa-1,8-diazadispiro[3.2.37.24]dodeca-5,11-diene-2,9-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

406.08096 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08824 165.6
[M+Na]+ 429.07018 170.4
[M-H]- 405.07368 174.3
[M+NH4]+ 424.11478 163.6
[M+K]+ 445.04412 172.2
[M+H-H2O]+ 389.07822 146.5
[M+HCOO]- 451.07916 170.7
[M+CH3COO]- 465.09481 173.3
[M+Na-2H]- 427.05563 169.1
[M]+ 406.08041 182.3
[M]- 406.08151 182.3
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

patents stripe