PubChemLite - 128811-88-1 (C41H44N6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N=C=NC2=C(C=C(C=C2C)CN3C(C[N+]4=C3SCC4)C5=CC=CC=C5)C)C)CN6C(C[N+]7=C6SCC7)C8=CC=CC=C8

InChI

InChI=1S/C41H44N6S2/c1-28-19-32(23-46-36(34-11-7-5-8-12-34)25-44-15-17-48-40(44)46)20-29(2)38(28)42-27-43-39-30(3)21-33(22-31(39)4)24-47-37(35-13-9-6-10-14-35)26-45-16-18-49-41(45)47/h5-14,19-22,36-37H,15-18,23-26H2,1-4H3/q+2

InChIKey

BFNYOIYSWPTHPO-UHFFFAOYSA-N

Compound name

None

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]+	685.31418	264.8
[M+Na]+	707.29612	270.5
[M-H]-	683.29962	283.1
[M+NH4]+	702.34072	269.3
[M+K]+	723.27006	252.4
[M+H-H2O]+	667.30416	260.7
[M+HCOO]-	729.30510	272.8
[M+CH3COO]-	743.32075	268.8
[M+Na-2H]-	705.28157	256.6
[M]+	684.30635	266.3
[M]-	684.30745	266.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.31418

264.8

[M+Na]+

707.29612

270.5

[M-H]-

683.29962

283.1

[M+NH4]+

702.34072

269.3

[M+K]+

723.27006

252.4

[M+H-H2O]+

667.30416

260.7

[M+HCOO]-

729.30510

272.8

[M+CH3COO]-

743.32075

268.8

[M+Na-2H]-

705.28157

256.6

[M]+

684.30635

266.3

[M]-

684.30745

266.3

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

128811-88-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe