PubChemLite - Demethylblasticidin s (C16H24N8O5)

Structural Information

Molecular Formula

SMILES

C1=C[C@@H](O[C@@H]([C@H]1NC(=O)C[C@H](CCN=C(N)N)N)C(=O)O)N2C=CC(=NC2=O)N

InChI

InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13H,3,5,7,17H2,(H,22,25)(H,26,27)(H2,18,23,28)(H4,19,20,21)/t8-,9-,12+,13-/m0/s1

InChIKey

OJVBAQZCFZMOBW-NGERZBJRSA-N

Compound name

(2S,3S,6R)-3-[[(3S)-3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic 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]+	409.19423	196.1
[M+Na]+	431.17617	197.9
[M-H]-	407.17967	199.3
[M+NH4]+	426.22077	199.4
[M+K]+	447.15011	197.6
[M+H-H2O]+	391.18421	184.9
[M+HCOO]-	453.18515	214.7
[M+CH3COO]-	467.20080	241.2
[M+Na-2H]-	429.16162	194.1
[M]+	408.18640	190.1
[M]-	408.18750	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.19423

196.1

[M+Na]+

431.17617

197.9

[M-H]-

407.17967

199.3

[M+NH4]+

426.22077

199.4

[M+K]+

447.15011

197.6

[M+H-H2O]+

391.18421

184.9

[M+HCOO]-

453.18515

214.7

[M+CH3COO]-

467.20080

241.2

[M+Na-2H]-

429.16162

194.1

[M]+

408.18640

190.1

[M]-

408.18750

190.1

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

Demethylblasticidin s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe