PubChemLite - 110560-22-0 (C31H48N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOCCCNC(=O)C1=C(C2=C(C=C1)C(=CC=C2)NC(=O)OCC(C)C)O

InChI

InChI=1S/C31H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-21-37-22-15-20-32-30(35)27-19-18-25-26(29(27)34)16-14-17-28(25)33-31(36)38-23-24(2)3/h14,16-19,24,34H,4-13,15,20-23H2,1-3H3,(H,32,35)(H,33,36)

InChIKey

RSJZGHMWWMJFSW-UHFFFAOYSA-N

Compound name

2-methylpropyl N-[6-(3-dodecoxypropylcarbamoyl)-5-hydroxynaphthalen-1-yl]carbamate

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]+	529.36358	238.2
[M+Na]+	551.34552	236.8
[M-H]-	527.34902	238.1
[M+NH4]+	546.39012	243.3
[M+K]+	567.31946	232.5
[M+H-H2O]+	511.35356	227.8
[M+HCOO]-	573.35450	253.6
[M+CH3COO]-	587.37015	254.6
[M+Na-2H]-	549.33097	233.1
[M]+	528.35575	245.7
[M]-	528.35685	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.36358

238.2

[M+Na]+

551.34552

236.8

[M-H]-

527.34902

238.1

[M+NH4]+

546.39012

243.3

[M+K]+

567.31946

232.5

[M+H-H2O]+

511.35356

227.8

[M+HCOO]-

573.35450

253.6

[M+CH3COO]-

587.37015

254.6

[M+Na-2H]-

549.33097

233.1

[M]+

528.35575

245.7

[M]-

528.35685

245.7

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

110560-22-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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