PubChemLite - 152165-12-3 (C22H11NO5S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C(=CC=C3C4=CC=C5C6=C(C=CC2=C46)C(=O)NC5=O)S(=O)(=O)O

InChI

InChI=1S/C22H11NO5S/c24-21-15-6-4-12-10-2-1-3-14-17(29(26,27)28)9-8-11(18(10)14)13-5-7-16(22(25)23-21)20(15)19(12)13/h1-9H,(H,23,24,25)(H,26,27,28)

InChIKey

SZLDOOXGUDQKFB-UHFFFAOYSA-N

Compound name

15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-sulfonic acid

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]+	402.04308	189.8
[M+Na]+	424.02502	200.5
[M-H]-	400.02852	192.3
[M+NH4]+	419.06962	203.6
[M+K]+	439.99896	194.4
[M+H-H2O]+	384.03306	181.1
[M+HCOO]-	446.03400	197.0
[M+CH3COO]-	460.04965	198.7
[M+Na-2H]-	422.01047	200.9
[M]+	401.03525	197.5
[M]-	401.03635	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.04308

189.8

[M+Na]+

424.02502

200.5

[M-H]-

400.02852

192.3

[M+NH4]+

419.06962

203.6

[M+K]+

439.99896

194.4

[M+H-H2O]+

384.03306

181.1

[M+HCOO]-

446.03400

197.0

[M+CH3COO]-

460.04965

198.7

[M+Na-2H]-

422.01047

200.9

[M]+

401.03525

197.5

[M]-

401.03635

197.5

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

152165-12-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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