CID 135563752

N(2)-(adp-d-ribosyl)-dgtp

Structural Information

Molecular Formula
C25H37N10O26P5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)NC4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)O)O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C25H37N10O26P5/c26-19-13-20(28-5-27-19)35(7-29-13)24-18(40)16(38)11(58-24)4-55-64(47,48)60-63(45,46)54-3-10-15(37)17(39)23(57-10)33-25-31-21-14(22(41)32-25)30-6-34(21)12-1-8(36)9(56-12)2-53-65(49,50)61-66(51,52)59-62(42,43)44/h5-12,15-18,23-24,36-40H,1-4H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,26,27,28)(H2,42,43,44)(H2,31,32,33,41)/t8-,9+,10+,11+,12+,15+,16+,17+,18+,23?,24+/m0/s1
InChIKey
ITFDGIOHXPGDQF-LEGLRYGTSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-3,4-dihydroxy-5-[[9-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.0569 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.0642 269.2
[M+Na]+ 1071.0461 275.0
[M-H]- 1047.0496 268.0
[M+NH4]+ 1066.0907 269.6
[M+K]+ 1087.0201 276.9
[M+H-H2O]+ 1031.0542 259.9
[M+HCOO]- 1093.0551 270.4
[M+CH3COO]- 1107.0708 272.9
[M+Na-2H]- 1069.0316 255.0
[M]+ 1048.0564 254.3
[M]- 1048.0574 254.3
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

No patent data available for this compound.