PubChemLite - 95689-91-1 (C38H38N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCCCC)C1=O

InChI

InChI=1S/C38H38N2O4/c1-3-5-7-9-11-21-39-35(41)27-17-13-23-25-15-19-29-34-30(38(44)40(37(29)43)22-12-10-8-6-4-2)20-16-26(32(25)34)24-14-18-28(36(39)42)33(27)31(23)24/h13-20H,3-12,21-22H2,1-2H3

InChIKey

WXLGICNTPAGZCR-UHFFFAOYSA-N

Compound name

7,18-diheptyl-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]+	587.29042	255.3
[M+Na]+	609.27236	260.1
[M-H]-	585.27586	256.0
[M+NH4]+	604.31696	261.1
[M+K]+	625.24630	251.2
[M+H-H2O]+	569.28040	238.3
[M+HCOO]-	631.28134	259.2
[M+CH3COO]-	645.29699	257.4
[M+Na-2H]-	607.25781	254.5
[M]+	586.28259	264.1
[M]-	586.28369	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.29042

255.3

[M+Na]+

609.27236

260.1

[M-H]-

585.27586

256.0

[M+NH4]+

604.31696

261.1

[M+K]+

625.24630

251.2

[M+H-H2O]+

569.28040

238.3

[M+HCOO]-

631.28134

259.2

[M+CH3COO]-

645.29699

257.4

[M+Na-2H]-

607.25781

254.5

[M]+

586.28259

264.1

[M]-

586.28369

264.1

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

95689-91-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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