PubChemLite - Exotoxin (C22H32N5O19P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COC4C(OC(C(C4O)O)OC(C(C(C(C(=O)O)O)OP(=O)(O)O)O)C(=O)O)CO)O)O)N

InChI

InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)

InChIKey

OTLLEIBWKHEHGU-UHFFFAOYSA-N

Compound name

2-[5-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxyhexanedioic acid

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]+	702.15018	238.2
[M+Na]+	724.13212	244.0
[M+NH4]+	719.17672	241.8
[M+K]+	740.10606	244.2
[M-H]-	700.13562	235.7
[M+Na-2H]-	722.11757	248.9
[M]+	701.14235	239.9
[M]-	701.14345	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.15018

238.2

[M+Na]+

724.13212

244.0

[M+NH4]+

719.17672

241.8

[M+K]+

740.10606

244.2

[M-H]-

700.13562

235.7

[M+Na-2H]-

722.11757

248.9

[M]+

701.14235

239.9

[M]-

701.14345

239.9

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

Exotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe