PubChemLite - Cp-coeleneterazine (C25H27N3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C[C@H]2C3=N[C@@](C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)O)OO

InChI

InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25-/m0/s1

InChIKey

XOSFCMOTHZJUQK-OFVILXPXSA-N

Compound name

(2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[1,2-a]pyrazin-3-one

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]+	450.20235	205.6
[M+Na]+	472.18429	210.6
[M-H]-	448.18779	210.8
[M+NH4]+	467.22889	213.5
[M+K]+	488.15823	203.7
[M+H-H2O]+	432.19233	195.7
[M+HCOO]-	494.19327	215.4
[M+CH3COO]-	508.20892	211.7
[M+Na-2H]-	470.16974	201.7
[M]+	449.19452	201.6
[M]-	449.19562	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.20235

205.6

[M+Na]+

472.18429

210.6

[M-H]-

448.18779

210.8

[M+NH4]+

467.22889

213.5

[M+K]+

488.15823

203.7

[M+H-H2O]+

432.19233

195.7

[M+HCOO]-

494.19327

215.4

[M+CH3COO]-

508.20892

211.7

[M+Na-2H]-

470.16974

201.7

[M]+

449.19452

201.6

[M]-

449.19562

201.6

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

Cp-coeleneterazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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