PubChemLite - 172985-39-6 (C32H25BrN2O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Br)NC(=O)C5=CC=CC=C5)C6=CC=CC=C6)C

InChI

InChI=1S/C32H25BrN2O4/c1-32(2)17-23-24(18-38-32)26(19-9-5-3-6-10-19)35-31-25(23)27(34-30(37)21-11-7-4-8-12-21)29(39-31)28(36)20-13-15-22(33)16-14-20/h3-16H,17-18H2,1-2H3,(H,34,37)

InChIKey

ZTZINUXOSKHTFB-UHFFFAOYSA-N

Compound name

N-[4-(4-bromobenzoyl)-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl]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]+	581.10708	238.9
[M+Na]+	603.08902	247.4
[M-H]-	579.09252	254.6
[M+NH4]+	598.13362	246.5
[M+K]+	619.06296	238.4
[M+H-H2O]+	563.09706	233.9
[M+HCOO]-	625.09800	251.9
[M+CH3COO]-	639.11365	247.3
[M+Na-2H]-	601.07447	239.3
[M]+	580.09925	259.4
[M]-	580.10035	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.10708

238.9

[M+Na]+

603.08902

247.4

[M-H]-

579.09252

254.6

[M+NH4]+

598.13362

246.5

[M+K]+

619.06296

238.4

[M+H-H2O]+

563.09706

233.9

[M+HCOO]-

625.09800

251.9

[M+CH3COO]-

639.11365

247.3

[M+Na-2H]-

601.07447

239.3

[M]+

580.09925

259.4

[M]-

580.10035

259.4

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

172985-39-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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