CID 493

2-amino-5-[[amino-[[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]amino]methylidene]amino]pentanoic acid

Structural Information

Molecular Formula
C21H35N9O15P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)NC(=NCCCC(C(=O)O)N)N)O)O)O)O)N
InChI
InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)
InChIKey
IWVSYNGKNZFSSA-UHFFFAOYSA-N
Compound name
2-amino-5-[[amino-[[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]amino]methylidene]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

85
Patents

715.1728 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.18008 245.5
[M+Na]+ 738.16202 245.8
[M-H]- 714.16552 241.3
[M+NH4]+ 733.20662 245.2
[M+K]+ 754.13596 253.1
[M+H-H2O]+ 698.17006 230.8
[M+HCOO]- 760.17100 246.3
[M+CH3COO]- 774.18665 249.8
[M+Na-2H]- 736.14747 250.3
[M]+ 715.17225 247.3
[M]- 715.17335 247.3
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