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 224.7
[M+Na]+ 677.17912 226.4
[M+NH4]+ 672.22372 224.5
[M+K]+ 693.15306 220.3
[M-H]- 653.18262 224.3
[M+Na-2H]- 675.16457 225.9
[M]+ 654.18935 225.6
[M]- 654.19045 225.6
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.