Pcnotaxime group (C14H15N5O6S2)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=C)CS2)C(=O)O)C(=O)O

InChI

InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1

InChIKey

ZRDXEERHKBZJMY-KTFFUYHOSA-N

Compound name

(2R)-2-[(R)-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-carboxymethyl]-5-methylidene-2H-1,3-thiazine-4-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]+	414.053676	188.1
[M+Na]+	436.035618	190.2
[M-H]-	412.039124	189.3
[M+NH4]+	431.080223	195.2
[M+K]+	452.009558	186.7
[M+H-H2O]+	396.043660	180.4
[M+HCOO]-	458.044601	194.6
[M+CH3COO]-	472.060251	224.6
[M+Na-2H]-	434.021066	184.0
[M]+	413.04585142	187.4
[M]-	413.04694858	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.053676

188.1

[M+Na]+

436.035618

190.2

[M-H]-

412.039124

189.3

[M+NH4]+

431.080223

195.2

[M+K]+

452.009558

186.7

[M+H-H2O]+

396.043660

180.4

[M+HCOO]-

458.044601

194.6

[M+CH3COO]-

472.060251

224.6

[M+Na-2H]-

434.021066

184.0

[M]+

413.04585142

187.4

[M]-

413.04694858

187.4

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

Pcnotaxime group

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe