PubChemLite - Reactive blue 247 (C26H26N2O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCCNC1=C2C(=C(C=C1)NCCOC(=O)C(=C)C)C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C26H26N2O6/c1-15(2)25(31)33-13-11-27-19-9-10-20(28-12-14-34-26(32)16(3)4)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,27-28H,1,3,11-14H2,2,4H3

InChIKey

SUSSMAWGVJTGOM-UHFFFAOYSA-N

Compound name

2-[[4-[2-(2-methylprop-2-enoyloxy)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl 2-methylprop-2-enoate

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]+	463.18636	208.2
[M+Na]+	485.16830	211.8
[M-H]-	461.17180	212.1
[M+NH4]+	480.21290	217.3
[M+K]+	501.14224	208.5
[M+H-H2O]+	445.17634	199.3
[M+HCOO]-	507.17728	224.8
[M+CH3COO]-	521.19293	244.8
[M+Na-2H]-	483.15375	206.5
[M]+	462.17853	212.1
[M]-	462.17963	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.18636

208.2

[M+Na]+

485.16830

211.8

[M-H]-

461.17180

212.1

[M+NH4]+

480.21290

217.3

[M+K]+

501.14224

208.5

[M+H-H2O]+

445.17634

199.3

[M+HCOO]-

507.17728

224.8

[M+CH3COO]-

521.19293

244.8

[M+Na-2H]-

483.15375

206.5

[M]+

462.17853

212.1

[M]-

462.17963

212.1

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

Reactive blue 247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe