PubChemLite - 3-[[(10-aminodecly)amino]-3-oxopropyl]-3'-azido-3'deoythymidine (C23H39N7O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)CCC(=O)NCCCCCCCCCCN)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]

InChI

InChI=1S/C23H39N7O5/c1-17-15-30(21-14-18(27-28-25)19(16-31)35-21)23(34)29(22(17)33)13-10-20(32)26-12-9-7-5-3-2-4-6-8-11-24/h15,18-19,21,31H,2-14,16,24H2,1H3,(H,26,32)/t18-,19+,21+/m0/s1

InChIKey

CYOVYLCAGFUBBU-QKNQBKEWSA-N

Compound name

N-(10-aminodecyl)-3-[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propanamide

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]+	494.30855	221.9
[M+Na]+	516.29049	223.1
[M-H]-	492.29399	226.6
[M+NH4]+	511.33509	225.5
[M+K]+	532.26443	214.6
[M+H-H2O]+	476.29853	214.7
[M+HCOO]-	538.29947	244.2
[M+CH3COO]-	552.31512	247.6
[M+Na-2H]-	514.27594	222.3
[M]+	493.30072	222.9
[M]-	493.30182	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.30855

221.9

[M+Na]+

516.29049

223.1

[M-H]-

492.29399

226.6

[M+NH4]+

511.33509

225.5

[M+K]+

532.26443

214.6

[M+H-H2O]+

476.29853

214.7

[M+HCOO]-

538.29947

244.2

[M+CH3COO]-

552.31512

247.6

[M+Na-2H]-

514.27594

222.3

[M]+

493.30072

222.9

[M]-

493.30182

222.9

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

3-[[(10-aminodecly)amino]-3-oxopropyl]-3'-azido-3'deoythymidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe