CID 60066

Brn 4831402

Structural Information

Molecular Formula
C22H24N4O6S2
SMILES
C1COC2=C(C=C3C(=C2)N=C(S3)N)OCCOCCOC4=C(C=C5C(=C4)N=C(S5)N)OCCO1
InChI
InChI=1S/C22H24N4O6S2/c23-21-25-13-9-15-17(11-19(13)33-21)32-8-4-28-2-6-30-16-10-14-20(34-22(24)26-14)12-18(16)31-7-3-27-1-5-29-15/h9-12H,1-8H2,(H2,23,25)(H2,24,26)
InChIKey
XZYSFYOWJFAIRH-UHFFFAOYSA-N
Compound name
2,5,8,18,21,24-hexaoxa-12,28-dithia-14,30-diazapentacyclo[23.7.0.09,17.011,15.027,31]dotriaconta-1(25),9(17),10,13,15,26,29,31-octaene-13,29-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.11374 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.12102 200.4
[M+Na]+ 527.10296 212.2
[M+NH4]+ 522.14756 206.2
[M+K]+ 543.07690 208.7
[M-H]- 503.10646 212.1
[M+Na-2H]- 525.08841 200.8
[M]+ 504.11319 206.1
[M]- 504.11429 206.1
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.