PubChemLite - (1r,2r)-2-(anthracene-2,3-dicarboximido)cyclohexanecarboxylic acid (C23H19NO4)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]([C@@H](C1)C(=O)O)N2C(=O)C3=CC4=CC5=CC=CC=C5C=C4C=C3C2=O

InChI

InChI=1S/C23H19NO4/c25-21-18-11-15-9-13-5-1-2-6-14(13)10-16(15)12-19(18)22(26)24(21)20-8-4-3-7-17(20)23(27)28/h1-2,5-6,9-12,17,20H,3-4,7-8H2,(H,27,28)/t17-,20-/m1/s1

InChIKey

IIJKRPVAVXANME-YLJYHZDGSA-N

Compound name

(1R,2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)cyclohexane-1-carboxylic 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]+	374.13868	186.4
[M+Na]+	396.12062	194.3
[M-H]-	372.12412	193.1
[M+NH4]+	391.16522	200.8
[M+K]+	412.09456	187.8
[M+H-H2O]+	356.12866	177.6
[M+HCOO]-	418.12960	200.2
[M+CH3COO]-	432.14525	195.8
[M+Na-2H]-	394.10607	186.9
[M]+	373.13085	185.0
[M]-	373.13195	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.13868

186.4

[M+Na]+

396.12062

194.3

[M-H]-

372.12412

193.1

[M+NH4]+

391.16522

200.8

[M+K]+

412.09456

187.8

[M+H-H2O]+

356.12866

177.6

[M+HCOO]-

418.12960

200.2

[M+CH3COO]-

432.14525

195.8

[M+Na-2H]-

394.10607

186.9

[M]+

373.13085

185.0

[M]-

373.13195

185.0

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

(1r,2r)-2-(anthracene-2,3-dicarboximido)cyclohexanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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