CID 371299

Nsc645374

Structural Information

Molecular Formula
C29H31N5O7
SMILES
CC(=O)OC1=C2CCCC(C2=C(C3=CC=CC=C31)O)N4C=NC5=C(C4=N)N=CN5C6C7C(C(O6)CO)OC(O7)(C)C
InChI
InChI=1S/C29H31N5O7/c1-14(36)38-23-16-8-5-4-7-15(16)22(37)20-17(23)9-6-10-18(20)33-13-32-27-21(26(33)30)31-12-34(27)28-25-24(19(11-35)39-28)40-29(2,3)41-25/h4-5,7-8,12-13,18-19,24-25,28,30,35,37H,6,9-11H2,1-3H3
InChIKey
KHYITYJFSHBBLR-UHFFFAOYSA-N
Compound name
[10-hydroxy-4-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iminopurin-1-yl]-1,2,3,4-tetrahydroanthracen-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.22235 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.22963 228.3
[M+Na]+ 584.21157 236.3
[M-H]- 560.21507 237.9
[M+NH4]+ 579.25617 232.8
[M+K]+ 600.18551 234.4
[M+H-H2O]+ 544.21961 220.9
[M+HCOO]- 606.22055 233.9
[M+CH3COO]- 620.23620 234.5
[M+Na-2H]- 582.19702 222.7
[M]+ 561.22180 233.7
[M]- 561.22290 233.7
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.