PubChemLite - 25811-56-7 (C36H34N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCCC)C1=O

InChI

InChI=1S/C36H34N2O4/c1-3-5-7-9-19-37-33(39)25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-10-8-6-4-2)18-14-24(30(23)32)22-12-16-26(34(37)40)31(25)29(21)22/h11-18H,3-10,19-20H2,1-2H3

InChIKey

DAMUEXRCHXVMQS-UHFFFAOYSA-N

Compound name

7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

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]+	559.25911	246.7
[M+Na]+	581.24105	252.5
[M-H]-	557.24455	247.9
[M+NH4]+	576.28565	253.8
[M+K]+	597.21499	244.0
[M+H-H2O]+	541.24909	230.1
[M+HCOO]-	603.25003	251.4
[M+CH3COO]-	617.26568	249.8
[M+Na-2H]-	579.22650	247.0
[M]+	558.25128	255.2
[M]-	558.25238	255.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.25911

246.7

[M+Na]+

581.24105

252.5

[M-H]-

557.24455

247.9

[M+NH4]+

576.28565

253.8

[M+K]+

597.21499

244.0

[M+H-H2O]+

541.24909

230.1

[M+HCOO]-

603.25003

251.4

[M+CH3COO]-

617.26568

249.8

[M+Na-2H]-

579.22650

247.0

[M]+

558.25128

255.2

[M]-

558.25238

255.2

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

25811-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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