PubChemLite - Simbhnuakgeqif-uhfffaoysa-n (C29H29N3O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C29H29N3O4/c1-3-32(4-2)17-7-16-30-28(35)19-10-13-21(14-11-19)31-29(36)20-12-15-24-25(18-20)27(34)23-9-6-5-8-22(23)26(24)33/h5-6,8-15,18H,3-4,7,16-17H2,1-2H3,(H,30,35)(H,31,36)

InChIKey

SIMBHNUAKGEQIF-UHFFFAOYSA-N

Compound name

N-[4-[3-(diethylamino)propylcarbamoyl]phenyl]-9,10-dioxoanthracene-2-carboxamide

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]+	484.22310	217.4
[M+Na]+	506.20504	220.3
[M-H]-	482.20854	225.5
[M+NH4]+	501.24964	225.6
[M+K]+	522.17898	216.1
[M+H-H2O]+	466.21308	206.1
[M+HCOO]-	528.21402	236.9
[M+CH3COO]-	542.22967	252.9
[M+Na-2H]-	504.19049	218.2
[M]+	483.21527	219.7
[M]-	483.21637	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.22310

217.4

[M+Na]+

506.20504

220.3

[M-H]-

482.20854

225.5

[M+NH4]+

501.24964

225.6

[M+K]+

522.17898

216.1

[M+H-H2O]+

466.21308

206.1

[M+HCOO]-

528.21402

236.9

[M+CH3COO]-

542.22967

252.9

[M+Na-2H]-

504.19049

218.2

[M]+

483.21527

219.7

[M]-

483.21637

219.7

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

Simbhnuakgeqif-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe