CID 3041678

54690-41-4

Structural Information

Molecular Formula
C32H46N8O6S
SMILES
CCCC(=O)OCC/C(=C(/C)\N(CC1=CN=C(N=C1N)C)C=O)/S/C(=C(/C)\N(CC2=CN=C(N=C2N)C)C=O)/CCOC(=O)CCC
InChI
InChI=1S/C32H46N8O6S/c1-7-9-29(43)45-13-11-27(21(3)39(19-41)17-25-15-35-23(5)37-31(25)33)47-28(12-14-46-30(44)10-8-2)22(4)40(20-42)18-26-16-36-24(6)38-32(26)34/h15-16,19-20H,7-14,17-18H2,1-6H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22+
InChIKey
LSOMRFPIYXYVTB-KKTFQPMKSA-N
Compound name
[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]sulfanylpent-3-enyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

670.3261 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.33338 250.3
[M+Na]+ 693.31532 252.1
[M+NH4]+ 688.35992 273.5
[M+K]+ 709.28926 250.4
[M-H]- 669.31882 248.5
[M+Na-2H]- 691.30077 249.6
[M]+ 670.32555 249.3
[M]- 670.32665 249.3
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