PubChemLite - 2,2-bis(3-(3-aminobenzoylamino)-4-hydroxyphenyl)hexafluoropropane (C29H22F6N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)N)C(=O)NC2=C(C=CC(=C2)C(C3=CC(=C(C=C3)O)NC(=O)C4=CC(=CC=C4)N)(C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C29H22F6N4O4/c30-28(31,32)27(29(33,34)35,17-7-9-23(40)21(13-17)38-25(42)15-3-1-5-19(36)11-15)18-8-10-24(41)22(14-18)39-26(43)16-4-2-6-20(37)12-16/h1-14,40-41H,36-37H2,(H,38,42)(H,39,43)

InChIKey

WQKAIZJFJDLUTB-UHFFFAOYSA-N

Compound name

3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide

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]+	605.16182	235.1
[M+Na]+	627.14376	239.2
[M-H]-	603.14726	236.8
[M+NH4]+	622.18836	233.9
[M+K]+	643.11770	233.5
[M+H-H2O]+	587.15180	219.8
[M+HCOO]-	649.15274	244.1
[M+CH3COO]-	663.16839	264.7
[M+Na-2H]-	625.12921	234.3
[M]+	604.15399	223.3
[M]-	604.15509	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.16182

235.1

[M+Na]+

627.14376

239.2

[M-H]-

603.14726

236.8

[M+NH4]+

622.18836

233.9

[M+K]+

643.11770

233.5

[M+H-H2O]+

587.15180

219.8

[M+HCOO]-

649.15274

244.1

[M+CH3COO]-

663.16839

264.7

[M+Na-2H]-

625.12921

234.3

[M]+

604.15399

223.3

[M]-

604.15509

223.3

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

2,2-bis(3-(3-aminobenzoylamino)-4-hydroxyphenyl)hexafluoropropane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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