PubChemLite - Bdbm765 (C28H31NO5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C28H31NO5S/c1-18-8-6-11-22(16-18)35(32,33)29-21-10-7-9-20(17-21)25(19-14-15-19)26-27(30)23-12-4-2-3-5-13-24(23)34-28(26)31/h6-11,16-17,19,25,29-30H,2-5,12-15H2,1H3

InChIKey

PDXABVTZQPAMBI-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-methylbenzenesulfonamide

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]+	494.19958	170.6
[M+Na]+	516.18152	174.6
[M-H]-	492.18502	175.9
[M+NH4]+	511.22612	171.6
[M+K]+	532.15546	173.7
[M+H-H2O]+	476.18956	166.1
[M+HCOO]-	538.19050	175.7
[M+CH3COO]-	552.20615	173.5
[M+Na-2H]-	514.16697	170.0
[M]+	493.19175	171.9
[M]-	493.19285	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.19958

170.6

[M+Na]+

516.18152

174.6

[M-H]-

492.18502

175.9

[M+NH4]+

511.22612

171.6

[M+K]+

532.15546

173.7

[M+H-H2O]+

476.18956

166.1

[M+HCOO]-

538.19050

175.7

[M+CH3COO]-

552.20615

173.5

[M+Na-2H]-

514.16697

170.0

[M]+

493.19175

171.9

[M]-

493.19285

171.9

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

Bdbm765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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