PubChemLite - 155857-47-9 (C29H27N3O6S)

Structural Information

Molecular Formula

SMILES

CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=N\NC6=CC=CC=C6)/S5(=O)=O

InChI

InChI=1S/C29H27N3O6S/c1-16-9-11-22-25-20(15-38-22)23(37-3)14-30-13-19(24(16)25)18-10-12-21(36-2)26-27(33)29(39(34,35)28(18)26)32-31-17-7-5-4-6-8-17/h4-8,10,12-16,19,22,31H,9,11H2,1-3H3/b23-14+,30-13?,32-29+

InChIKey

HHAKKCICTIJRQG-YJJLXQCWSA-N

Compound name

(2E)-4-methoxy-7-[(12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraen-9-yl]-1,1-dioxo-2-(phenylhydrazinylidene)-1-benzothiophen-3-one

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]+	546.16933	217.1
[M+Na]+	568.15127	222.2
[M-H]-	544.15477	222.6
[M+NH4]+	563.19587	222.0
[M+K]+	584.12521	221.0
[M+H-H2O]+	528.15931	211.7
[M+HCOO]-	590.16025	222.4
[M+CH3COO]-	604.17590	218.6
[M+Na-2H]-	566.13672	212.1
[M]+	545.16150	220.2
[M]-	545.16260	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.16933

217.1

[M+Na]+

568.15127

222.2

[M-H]-

544.15477

222.6

[M+NH4]+

563.19587

222.0

[M+K]+

584.12521

221.0

[M+H-H2O]+

528.15931

211.7

[M+HCOO]-

590.16025

222.4

[M+CH3COO]-

604.17590

218.6

[M+Na-2H]-

566.13672

212.1

[M]+

545.16150

220.2

[M]-

545.16260

220.2

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

155857-47-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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