PubChemLite - Oph-n(meocoi-pen)po3nh azt (C23H31N6O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC(C)C)C(=O)OC)OC3=CC=CC=C3)N=[N+]=[N-]

InChI

InChI=1S/C23H31N6O8P/c1-14(2)10-18(22(31)34-4)27-38(33,37-16-8-6-5-7-9-16)35-13-19-17(26-28-24)11-20(36-19)29-12-15(3)21(30)25-23(29)32/h5-9,12,14,17-20H,10-11,13H2,1-4H3,(H,27,33)(H,25,30,32)/t17-,18-,19+,20+,38?/m0/s1

InChIKey

KLEVQJFRFCHKBN-FNAYYUKQSA-N

Compound name

methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

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]+	551.20138	221.9
[M+Na]+	573.18332	221.4
[M-H]-	549.18682	229.8
[M+NH4]+	568.22792	222.6
[M+K]+	589.15726	217.3
[M+H-H2O]+	533.19136	212.7
[M+HCOO]-	595.19230	246.9
[M+CH3COO]-	609.20795	251.9
[M+Na-2H]-	571.16877	224.3
[M]+	550.19355	223.5
[M]-	550.19465	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.20138

221.9

[M+Na]+

573.18332

221.4

[M-H]-

549.18682

229.8

[M+NH4]+

568.22792

222.6

[M+K]+

589.15726

217.3

[M+H-H2O]+

533.19136

212.7

[M+HCOO]-

595.19230

246.9

[M+CH3COO]-

609.20795

251.9

[M+Na-2H]-

571.16877

224.3

[M]+

550.19355

223.5

[M]-

550.19465

223.5

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

Oph-n(meocoi-pen)po3nh azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe