CID 462903

Ncc164

Structural Information

Molecular Formula
C53H45N5O7
SMILES
C1CCOC(C1)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)COC5(C6=CC=CC=C6OC7=CC=CC=C75)C8=CC=CC=C8)OC9(C1=CC=CC=C1OC1=CC=CC=C19)C1=CC=CC=C1
InChI
InChI=1S/C53H45N5O7/c54-49-46-50(56-32-55-49)58(33-57-46)51-48(64-45-29-15-16-30-59-45)47(65-53(35-19-5-2-6-20-35)38-23-9-13-27-42(38)62-43-28-14-10-24-39(43)53)44(63-51)31-60-52(34-17-3-1-4-18-34)36-21-7-11-25-40(36)61-41-26-12-8-22-37(41)52/h1-14,17-28,32-33,44-45,47-48,51H,15-16,29-31H2,(H2,54,55,56)/t44-,45?,47-,48-,51-/m1/s1
InChIKey
MIKQVGTUUMZHPH-UMGUOZAKSA-N
Compound name
9-[(2R,3R,4R,5R)-3-(oxan-2-yloxy)-4-(9-phenylxanthen-9-yl)oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

863.3319 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.33918 252.3
[M+Na]+ 886.32112 253.3
[M-H]- 862.32462 269.2
[M+NH4]+ 881.36572 241.7
[M+K]+ 902.29506 253.4
[M+H-H2O]+ 846.32916 230.5
[M+HCOO]- 908.33010 250.8
[M+CH3COO]- 922.34575 254.4
[M+Na-2H]- 884.30657 256.4
[M]+ 863.33135 276.2
[M]- 863.33245 276.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.