PubChemLite - Cypridina luciferin(1+) (C22H27N7O)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C1=C(N2C=C(N=C(C2=N1)CCCN=C(N)N)C3=CNC4=CC=CC=C43)O

InChI

InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1

InChIKey

AVNJFDTZJJNPKF-ZDUSSCGKSA-N

Compound name

2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

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]+	406.23500	197.3
[M+Na]+	428.21694	205.5
[M-H]-	404.22044	200.8
[M+NH4]+	423.26154	206.9
[M+K]+	444.19088	198.4
[M+H-H2O]+	388.22498	187.6
[M+HCOO]-	450.22592	216.5
[M+CH3COO]-	464.24157	205.5
[M+Na-2H]-	426.20239	198.0
[M]+	405.22717	199.4
[M]-	405.22827	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.23500

197.3

[M+Na]+

428.21694

205.5

[M-H]-

404.22044

200.8

[M+NH4]+

423.26154

206.9

[M+K]+

444.19088

198.4

[M+H-H2O]+

388.22498

187.6

[M+HCOO]-

450.22592

216.5

[M+CH3COO]-

464.24157

205.5

[M+Na-2H]-

426.20239

198.0

[M]+

405.22717

199.4

[M]-

405.22827

199.4

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

Cypridina luciferin(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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