PubChemLite - 1037440-21-3 (C58H70N2O2S4)

Structural Information

Molecular Formula

SMILES

CCCCCCC1=C(SC(=C1)C2=C(C=C(S2)C3=C(C=C(S3)C4=C(C=C(S4)C5=CC6=C(C=C5)N(C7=CC=CC=C76)CC)CCCCCC)CCCCCC)CCCCCC)/C=C(/C#N)\C(=O)O

InChI

InChI=1S/C58H70N2O2S4/c1-6-11-15-19-25-40-34-52(63-50(40)38-45(39-59)58(61)62)55-43(27-21-17-13-8-3)36-54(65-55)57-44(28-22-18-14-9-4)37-53(66-57)56-42(26-20-16-12-7-2)35-51(64-56)41-31-32-49-47(33-41)46-29-23-24-30-48(46)60(49)10-5/h23-24,29-38H,6-22,25-28H2,1-5H3,(H,61,62)/b45-38-

InChIKey

FOELOZKDLHJOHT-JYRXYQGCSA-N

Compound name

(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]prop-2-enoic 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]+	955.43928	334.0
[M+Na]+	977.42122	343.4
[M-H]-	953.42472	345.4
[M+NH4]+	972.46582	335.7
[M+K]+	993.39516	331.3
[M+H-H2O]+	937.42926	327.5
[M+HCOO]-	999.43020	331.9
[M+CH3COO]-	1013.4459	332.9
[M+Na-2H]-	975.40667	318.1
[M]+	954.43145	344.6
[M]-	954.43255	344.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.43928

334.0

[M+Na]+

977.42122

343.4

[M-H]-

953.42472

345.4

[M+NH4]+

972.46582

335.7

[M+K]+

993.39516

331.3

[M+H-H2O]+

937.42926

327.5

[M+HCOO]-

999.43020

331.9

[M+CH3COO]-

1013.4459

332.9

[M+Na-2H]-

975.40667

318.1

[M]+

954.43145

344.6

[M]-

954.43255

344.6

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

1037440-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe