CID 60069

Brn 4613473

Structural Information

Molecular Formula
C22H24N4O6S2
SMILES
C1COC2=C(C=C3C(=C2)N=C(S3)N)OCCOCCOC4=C(C=C5C(=C4)SC(=N5)N)OCCO1
InChI
InChI=1S/C22H24N4O6S2/c23-21-25-13-9-15-17(11-19(13)33-21)31-7-3-28-4-8-32-18-12-20-14(26-22(24)34-20)10-16(18)30-6-2-27-1-5-29-15/h9-12H,1-8H2,(H2,23,25)(H2,24,26)
InChIKey
DSQBDTLELYWTFF-UHFFFAOYSA-N
Compound name
2,5,8,18,21,24-hexaoxa-12,30-dithia-14,28-diazapentacyclo[23.7.0.09,17.011,15.027,31]dotriaconta-1(25),9(17),10,13,15,26,28,31-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 195.3
[M+Na]+ 527.10296 205.5
[M-H]- 503.10646 203.5
[M+NH4]+ 522.14756 197.3
[M+K]+ 543.07690 209.2
[M+H-H2O]+ 487.11100 198.6
[M+HCOO]- 549.11194 199.4
[M+CH3COO]- 563.12759 203.6
[M+Na-2H]- 525.08841 198.0
[M]+ 504.11319 198.6
[M]- 504.11429 198.6
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.