PubChemLite - Cx-sam (C16H23N6O7S)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C(=O)O)N)CC(=O)O)O)O)N

InChI

InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/p+1/t7-,8+,11+,12+,15+,30?/m0/s1

InChIKey

VFFTYSZNZJBRBG-DYXDMYNLSA-O

Compound name

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(carboxymethyl)sulfanium

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]+	444.14218	192.5
[M+Na]+	466.12412	195.9
[M-H]-	442.12762	191.5
[M+NH4]+	461.16872	195.8
[M+K]+	482.09806	188.7
[M+H-H2O]+	426.13216	188.4
[M+HCOO]-	488.13310	197.5
[M+CH3COO]-	502.14875	218.0
[M+Na-2H]-	464.10957	190.8
[M]+	443.13435	192.4
[M]-	443.13545	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14218

192.5

[M+Na]+

466.12412

195.9

[M-H]-

442.12762

191.5

[M+NH4]+

461.16872

195.8

[M+K]+

482.09806

188.7

[M+H-H2O]+

426.13216

188.4

[M+HCOO]-

488.13310

197.5

[M+CH3COO]-

502.14875

218.0

[M+Na-2H]-

464.10957

190.8

[M]+

443.13435

192.4

[M]-

443.13545

192.4

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

Cx-sam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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