PubChemLite - Bdbm1494 (C31H31NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC6=CC=CC=C65)O

InChI

InChI=1S/C31H31NO5S/c33-30-25-14-3-1-2-4-15-26(25)37-31(34)29(30)28(21-17-18-21)22-11-7-12-23(19-22)32-38(35,36)27-16-8-10-20-9-5-6-13-24(20)27/h5-13,16,19,21,28,32-33H,1-4,14-15,17-18H2

InChIKey

DHVVCIXRFDXQPX-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]naphthalene-1-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]+	530.19958	176.2
[M+Na]+	552.18152	180.0
[M-H]-	528.18502	181.4
[M+NH4]+	547.22612	176.7
[M+K]+	568.15546	178.9
[M+H-H2O]+	512.18956	171.4
[M+HCOO]-	574.19050	180.5
[M+CH3COO]-	588.20615	178.6
[M+Na-2H]-	550.16697	176.0
[M]+	529.19175	177.2
[M]-	529.19285	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.19958

176.2

[M+Na]+

552.18152

180.0

[M-H]-

528.18502

181.4

[M+NH4]+

547.22612

176.7

[M+K]+

568.15546

178.9

[M+H-H2O]+

512.18956

171.4

[M+HCOO]-

574.19050

180.5

[M+CH3COO]-

588.20615

178.6

[M+Na-2H]-

550.16697

176.0

[M]+

529.19175

177.2

[M]-

529.19285

177.2

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

Bdbm1494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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