CID 440210

Bis(adenosine)-5'-pentaphosphate

Structural Information

Molecular Formula
C20H29N10O22P5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
InChI
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
OIMACDRJUANHTJ-XPWFQUROSA-N
Compound name
bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

223
References

115
Patents

916.0146 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.02188 254.7
[M+Na]+ 939.00382 261.2
[M-H]- 915.00732 250.9
[M+NH4]+ 934.04842 254.5
[M+K]+ 954.97776 258.8
[M+H-H2O]+ 899.01186 242.4
[M+HCOO]- 961.01280 255.7
[M+CH3COO]- 975.02845 258.7
[M+Na-2H]- 936.98927 237.0
[M]+ 916.01405 240.7
[M]- 916.01515 240.7
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

patents stripe