PubChemLite - Caulerpin (C24H18N2O4)

Structural Information

Molecular Formula

SMILES

COC(=O)/C/1=C/C2=C(NC3=CC=CC=C23)/C(=C\C4=C1NC5=CC=CC=C45)/C(=O)OC

InChI

InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11?,16-12?,17-11+,18-12+,21-17?,22-18?

InChIKey

PVWALMHWUOWPPA-RPLHEXBESA-N

Compound name

dimethyl (2E,13E)-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylate

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]+	399.13393	195.0
[M+Na]+	421.11587	199.2
[M+NH4]+	416.16047	196.8
[M+K]+	437.08981	197.2
[M-H]-	397.11937	195.2
[M+Na-2H]-	419.10132	194.7
[M]+	398.12610	195.6
[M]-	398.12720	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.13393

195.0

[M+Na]+

421.11587

199.2

[M+NH4]+

416.16047

196.8

[M+K]+

437.08981

197.2

[M-H]-

397.11937

195.2

[M+Na-2H]-

419.10132

194.7

[M]+

398.12610

195.6

[M]-

398.12720

195.6

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

Caulerpin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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