PubChemLite - Lunarine (C25H31N3O4)

Structural Information

Molecular Formula

SMILES

C1CCNC(=O)/C=C/[C@]23CCC(=O)C[C@H]2OC4=C3C=C(C=C4)/C=C/C(=O)NCCCNC1

InChI

InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1

InChIKey

YIWJEBPTHXRHQF-LLMLIWGDSA-N

Compound name

(1S,2E,16E,23R)-22-oxa-5,10,14-triazatetracyclo[16.9.2.01,23.021,28]nonacosa-2,16,18(29),19,21(28)-pentaene-4,15,25-trione

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]+	438.23873	203.3
[M+Na]+	460.22067	204.8
[M-H]-	436.22417	199.5
[M+NH4]+	455.26527	208.0
[M+K]+	476.19461	200.0
[M+H-H2O]+	420.22871	197.3
[M+HCOO]-	482.22965	203.5
[M+CH3COO]-	496.24530	205.8
[M+Na-2H]-	458.20612	201.2
[M]+	437.23090	189.3
[M]-	437.23200	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.23873

203.3

[M+Na]+

460.22067

204.8

[M-H]-

436.22417

199.5

[M+NH4]+

455.26527

208.0

[M+K]+

476.19461

200.0

[M+H-H2O]+

420.22871

197.3

[M+HCOO]-

482.22965

203.5

[M+CH3COO]-

496.24530

205.8

[M+Na-2H]-

458.20612

201.2

[M]+

437.23090

189.3

[M]-

437.23200

189.3

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

Lunarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe