PubChemLite - Tegatrabetan (C28H36N4O6S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5C[C@@H](C[C@@H](C5)C)C)NO)C

InChI

InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29,33H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+

InChIKey

OMWCXCBGEFHCTN-FGYAAKKASA-N

Compound name

N-[3,6-bis[[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl]-10-nitrosoanthracen-9-yl]hydroxylamine

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]+	589.21492	234.1
[M+Na]+	611.19686	238.0
[M-H]-	587.20036	239.7
[M+NH4]+	606.24146	235.8
[M+K]+	627.17080	232.4
[M+H-H2O]+	571.20490	224.3
[M+HCOO]-	633.20584	234.8
[M+CH3COO]-	647.22149	261.6
[M+Na-2H]-	609.18231	238.0
[M]+	588.20709	236.0
[M]-	588.20819	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.21492

234.1

[M+Na]+

611.19686

238.0

[M-H]-

587.20036

239.7

[M+NH4]+

606.24146

235.8

[M+K]+

627.17080

232.4

[M+H-H2O]+

571.20490

224.3

[M+HCOO]-

633.20584

234.8

[M+CH3COO]-

647.22149

261.6

[M+Na-2H]-

609.18231

238.0

[M]+

588.20709

236.0

[M]-

588.20819

236.0

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

Tegatrabetan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe