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 259.3
[M+Na]+ 693.31532 256.7
[M-H]- 669.31882 260.8
[M+NH4]+ 688.35992 253.2
[M+K]+ 709.28926 254.4
[M+H-H2O]+ 653.32336 246.9
[M+HCOO]- 715.32430 267.6
[M+CH3COO]- 729.33995 288.6
[M+Na-2H]- 691.30077 250.9
[M]+ 670.32555 267.9
[M]- 670.32665 267.9
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