PubChemLite - Cy3b nhs ester (C35H36N3O8S)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(C=CC(=C2)CC(=O)ON3C(=O)CCC3=O)N4C1=C5C=C6C(CC[N+]7=C6C(C8=C7C=CC(=C8)S(=O)(=O)O)(C)C)OC5CC4)C

InChI

InChI=1S/C35H35N3O8S/c1-34(2)23-15-19(16-31(41)46-38-29(39)9-10-30(38)40)5-7-25(23)36-13-11-27-21(32(34)36)18-22-28(45-27)12-14-37-26-8-6-20(47(42,43)44)17-24(26)35(3,4)33(22)37/h5-8,15,17-18,27-28H,9-14,16H2,1-4H3/p+1

InChIKey

PLHHGVSUNRYQLJ-UHFFFAOYSA-O

Compound name

24-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-5,5,27,27-tetramethyl-16-oxa-20-aza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6(11),7,9,21(26),22,24-nonaene-8-sulfonic 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]+	659.22958	249.5
[M+Na]+	681.21152	255.1
[M-H]-	657.21502	256.4
[M+NH4]+	676.25612	258.0
[M+K]+	697.18546	247.6
[M+H-H2O]+	641.21956	246.1
[M+HCOO]-	703.22050	246.0
[M+CH3COO]-	717.23615	252.9
[M+Na-2H]-	679.19697	249.8
[M]+	658.22175	255.3
[M]-	658.22285	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.22958

249.5

[M+Na]+

681.21152

255.1

[M-H]-

657.21502

256.4

[M+NH4]+

676.25612

258.0

[M+K]+

697.18546

247.6

[M+H-H2O]+

641.21956

246.1

[M+HCOO]-

703.22050

246.0

[M+CH3COO]-

717.23615

252.9

[M+Na-2H]-

679.19697

249.8

[M]+

658.22175

255.3

[M]-

658.22285

255.3

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

Cy3b nhs ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe