PubChemLite - Nsc695647 (C24H13NOS3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC3=C2C4=C(S3)C=CC5=C4C6=C(S5)C=CC7=C6C=C(S7)CO)N=C1

InChI

InChI=1S/C24H13NOS3/c26-11-12-10-14-16(27-12)5-6-18-22(14)24-20(29-18)8-7-19-23(24)21-13-2-1-9-25-15(13)3-4-17(21)28-19/h1-10,26H,11H2

InChIKey

CDEAELMVURMHJA-UHFFFAOYSA-N

Compound name

7,12,17-trithia-22-azaheptacyclo[14.11.0.02,13.03,11.04,8.018,27.021,26]heptacosa-1(16),2(13),3(11),4(8),5,9,14,18(27),19,21(26),22,24-dodecaen-6-ylmethanol

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]+	428.02321	191.8
[M+Na]+	450.00515	210.7
[M-H]-	426.00865	201.2
[M+NH4]+	445.04975	213.7
[M+K]+	465.97909	203.0
[M+H-H2O]+	410.01319	191.9
[M+HCOO]-	472.01413	201.9
[M+CH3COO]-	486.02978	204.6
[M+Na-2H]-	447.99060	197.5
[M]+	427.01538	205.9
[M]-	427.01648	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.02321

191.8

[M+Na]+

450.00515

210.7

[M-H]-

426.00865

201.2

[M+NH4]+

445.04975

213.7

[M+K]+

465.97909

203.0

[M+H-H2O]+

410.01319

191.9

[M+HCOO]-

472.01413

201.9

[M+CH3COO]-

486.02978

204.6

[M+Na-2H]-

447.99060

197.5

[M]+

427.01538

205.9

[M]-

427.01648

205.9

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

Nsc695647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe