PubChemLite - Cy5.5 nhs ester (C44H46N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C=C/C=C/4\C(C5=C(N4CCCCCC(=O)ON6C(=O)CCC6=O)C=CC7=CC=CC=C75)(C)C)C

InChI

InChI=1S/C44H46N3O4/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3/q+1

InChIKey

IGNCSMZQJDUPSK-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate

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]+	681.35608	279.4
[M+Na]+	703.33802	285.5
[M-H]-	679.34152	288.9
[M+NH4]+	698.38262	286.8
[M+K]+	719.31196	269.6
[M+H-H2O]+	663.34606	269.2
[M+HCOO]-	725.34700	287.8
[M+CH3COO]-	739.36265	269.1
[M+Na-2H]-	701.32347	270.3
[M]+	680.34825	283.9
[M]-	680.34935	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.35608

279.4

[M+Na]+

703.33802

285.5

[M-H]-

679.34152

288.9

[M+NH4]+

698.38262

286.8

[M+K]+

719.31196

269.6

[M+H-H2O]+

663.34606

269.2

[M+HCOO]-

725.34700

287.8

[M+CH3COO]-

739.36265

269.1

[M+Na-2H]-

701.32347

270.3

[M]+

680.34825

283.9

[M]-

680.34935

283.9

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

Cy5.5 nhs ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe