PubChemLite - Nsc627673 (C27H28N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC(=C(C\4=C3C2C/C4=N/OS(=O)(=O)C5=CC=C(C=C5)C)OC)OC

InChI

InChI=1S/C27H28N2O7S2/c1-17-5-9-20(10-6-17)37(30,31)29-14-13-19-15-24(34-3)27(35-4)26-22(16-23(29)25(19)26)28-36-38(32,33)21-11-7-18(2)8-12-21/h5-12,15,23H,13-14,16H2,1-4H3/b28-22-

InChIKey

RBNCQGFMMWCRDI-SLMZUGIISA-N

Compound name

[(Z)-[10,11-dimethoxy-5-(4-methylphenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-ylidene]amino] 4-methylbenzenesulfonate

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]+	557.14108	232.4
[M+Na]+	579.12302	238.7
[M-H]-	555.12652	241.7
[M+NH4]+	574.16762	240.0
[M+K]+	595.09696	234.9
[M+H-H2O]+	539.13106	224.4
[M+HCOO]-	601.13200	239.5
[M+CH3COO]-	615.14765	251.2
[M+Na-2H]-	577.10847	236.0
[M]+	556.13325	242.1
[M]-	556.13435	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.14108

232.4

[M+Na]+

579.12302

238.7

[M-H]-

555.12652

241.7

[M+NH4]+

574.16762

240.0

[M+K]+

595.09696

234.9

[M+H-H2O]+

539.13106

224.4

[M+HCOO]-

601.13200

239.5

[M+CH3COO]-

615.14765

251.2

[M+Na-2H]-

577.10847

236.0

[M]+

556.13325

242.1

[M]-

556.13435

242.1

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

Nsc627673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe