CID 3038116

Brn 0741220

Structural Information

Molecular Formula
C26H38N8O4S4
SMILES
CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCS(=O)C)/CCS(=O)C)/C)C=O
InChI
InChI=1S/C26H38N8O4S4/c1-17(33(15-35)13-21-11-29-19(3)31-25(21)27)23(7-9-41(5)37)39-40-24(8-10-42(6)38)18(2)34(16-36)14-22-12-30-20(4)32-26(22)28/h11-12,15-16H,7-10,13-14H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/b23-17-,24-18-
InChIKey
JKHIQYSPUGLNPH-BOYKQRMESA-N
Compound name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-methylsulfinylpent-2-en-3-yl]disulfanyl]-5-methylsulfinylpent-2-en-2-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.1899 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.19718 234.7
[M+Na]+ 677.17912 232.9
[M-H]- 653.18262 232.4
[M+NH4]+ 672.22372 229.4
[M+K]+ 693.15306 222.6
[M+H-H2O]+ 637.18716 225.3
[M+HCOO]- 699.18810 226.7
[M+CH3COO]- 713.20375 276.0
[M+Na-2H]- 675.16457 232.7
[M]+ 654.18935 235.7
[M]- 654.19045 235.7
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.