PubChemLite - 4-((3r,4s,5r)-4-amino-3,5-dihydroxy-hex-1-ynyl)-5-fluoro-3-[1-(3-methoxy-1h-pyrrol-2-yl)-meth-(z)-ylidene]-1,3-dihydro-indol-2-one (C20H20FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]([C@@H](C#CC1=C(C=CC2=C1/C(=C/C3=C(C=CN3)OC)/C(=O)N2)F)O)N)O

InChI

InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1

InChIKey

RAKYKJWUUUKCCW-MPLBGYFPSA-N

Compound name

(3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

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]+	386.15108	195.7
[M+Na]+	408.13302	203.1
[M-H]-	384.13652	192.1
[M+NH4]+	403.17762	204.2
[M+K]+	424.10696	194.8
[M+H-H2O]+	368.14106	181.7
[M+HCOO]-	430.14200	201.7
[M+CH3COO]-	444.15765	218.3
[M+Na-2H]-	406.11847	187.4
[M]+	385.14325	185.0
[M]-	385.14435	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.15108

195.7

[M+Na]+

408.13302

203.1

[M-H]-

384.13652

192.1

[M+NH4]+

403.17762

204.2

[M+K]+

424.10696

194.8

[M+H-H2O]+

368.14106

181.7

[M+HCOO]-

430.14200

201.7

[M+CH3COO]-

444.15765

218.3

[M+Na-2H]-

406.11847

187.4

[M]+

385.14325

185.0

[M]-

385.14435

185.0

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

4-((3r,4s,5r)-4-amino-3,5-dihydroxy-hex-1-ynyl)-5-fluoro-3-[1-(3-methoxy-1h-pyrrol-2-yl)-meth-(z)-ylidene]-1,3-dihydro-indol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe