PubChemLite - Tjipanazole f1 (C23H19ClN2O4)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=C(C=C(C=C3)Cl)C4=C2C5=C(C=C4)C6=CC=CC=C6N5)O)O)O

InChI

InChI=1S/C23H19ClN2O4/c24-11-5-8-17-15(9-11)14-7-6-13-12-3-1-2-4-16(12)25-19(13)20(14)26(17)23-22(29)21(28)18(27)10-30-23/h1-9,18,21-23,25,27-29H,10H2/t18-,21+,22-,23-/m1/s1

InChIKey

OYTSBTTZMCNVKQ-YJSIEXFISA-N

Compound name

(2R,3R,4S,5R)-2-(3-chloro-11H-indolo[2,3-a]carbazol-12-yl)oxane-3,4,5-triol

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]+	423.11061	195.2
[M+Na]+	445.09255	208.0
[M-H]-	421.09605	200.9
[M+NH4]+	440.13715	207.9
[M+K]+	461.06649	200.1
[M+H-H2O]+	405.10059	188.6
[M+HCOO]-	467.10153	203.1
[M+CH3COO]-	481.11718	204.7
[M+Na-2H]-	443.07800	196.5
[M]+	422.10278	200.1
[M]-	422.10388	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.11061

195.2

[M+Na]+

445.09255

208.0

[M-H]-

421.09605

200.9

[M+NH4]+

440.13715

207.9

[M+K]+

461.06649

200.1

[M+H-H2O]+

405.10059

188.6

[M+HCOO]-

467.10153

203.1

[M+CH3COO]-

481.11718

204.7

[M+Na-2H]-

443.07800

196.5

[M]+

422.10278

200.1

[M]-

422.10388

200.1

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

Tjipanazole f1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe