PubChemLite - Methylene-azddttp (C11H18N5O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C11H18N5O12P3/c1-6-3-16(11(18)13-10(6)17)9-2-7(14-15-12)8(27-9)4-26-29(19,20)5-30(21,22)28-31(23,24)25/h3,7-9H,2,4-5H2,1H3,(H,19,20)(H,21,22)(H,13,17,18)(H2,23,24,25)/t7-,8+,9+/m0/s1

InChIKey

LUYVLMHFQAPSER-DJLDLDEBSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic 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]+	506.02376	209.6
[M+Na]+	528.00570	220.8
[M-H]-	504.00920	222.6
[M+NH4]+	523.05030	216.7
[M+K]+	543.97964	203.1
[M+H-H2O]+	488.01374	179.7
[M+HCOO]-	550.01468	240.6
[M+CH3COO]-	564.03033	228.0
[M+Na-2H]-	525.99115	209.8
[M]+	505.01593	200.5
[M]-	505.01703	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.02376

209.6

[M+Na]+

528.00570

220.8

[M-H]-

504.00920

222.6

[M+NH4]+

523.05030

216.7

[M+K]+

543.97964

203.1

[M+H-H2O]+

488.01374

179.7

[M+HCOO]-

550.01468

240.6

[M+CH3COO]-

564.03033

228.0

[M+Na-2H]-

525.99115

209.8

[M]+

505.01593

200.5

[M]-

505.01703

200.5

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

Methylene-azddttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe