PubChemLite - 8-bromo-cyclic adp-ribose (C15H20BrN5O13P2)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(OP(=O)(O1)O)OC5C(C(C(O5)CO)O)O

InChI

InChI=1S/C15H20BrN5O13P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(25)10-5(30-13)2-29-35(26,27)34-36(28,32-10)33-14-8(24)7(23)4(1-22)31-14/h3-5,7-10,13-14,22-25H,1-2H2,(H,26,27)(H2,17,18,19)

InChIKey

PLQQKRPSINJWTK-UHFFFAOYSA-N

Compound name

2-[[8-(6-amino-8-bromopurin-9-yl)-4,9-dihydroxy-2,4-dioxo-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadiphosphocin-2-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	619.97888	273.6
[M+Na]+	641.96082	274.4
[M+NH4]+	637.00542	273.9
[M+K]+	657.93476	276.8
[M-H]-	617.96432	272.2
[M+Na-2H]-	639.94627	275.2
[M]+	618.97105	273.1
[M]-	618.97215	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.97888

273.6

[M+Na]+

641.96082

274.4

[M+NH4]+

637.00542

273.9

[M+K]+

657.93476

276.8

[M-H]-

617.96432

272.2

[M+Na-2H]-

639.94627

275.2

[M]+

618.97105

273.1

[M]-

618.97215

273.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8-bromo-cyclic adp-ribose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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