PubChemLite - Bdbm1513 (C30H32N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC3=C2N=CC=C3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C30H32N2O5S/c1-2-10-23(27-29(33)24-15-5-3-4-6-16-25(24)37-30(27)34)21-12-7-14-22(19-21)32-38(35,36)26-17-8-11-20-13-9-18-31-28(20)26/h7-9,11-14,17-19,23,32-33H,2-6,10,15-16H2,1H3

InChIKey

UJHPSSIRIQYFHE-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]quinoline-8-sulfonamide

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]+	533.21048	192.9
[M+Na]+	555.19242	196.2
[M-H]-	531.19592	196.4
[M+NH4]+	550.23702	194.4
[M+K]+	571.16636	194.6
[M+H-H2O]+	515.20046	186.8
[M+HCOO]-	577.20140	196.0
[M+CH3COO]-	591.21705	194.3
[M+Na-2H]-	553.17787	191.4
[M]+	532.20265	193.1
[M]-	532.20375	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.21048

192.9

[M+Na]+

555.19242

196.2

[M-H]-

531.19592

196.4

[M+NH4]+

550.23702

194.4

[M+K]+

571.16636

194.6

[M+H-H2O]+

515.20046

186.8

[M+HCOO]-

577.20140

196.0

[M+CH3COO]-

591.21705

194.3

[M+Na-2H]-

553.17787

191.4

[M]+

532.20265

193.1

[M]-

532.20375

193.1

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

Bdbm1513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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