PubChemLite - Martinellic acid (C27H41N7O2)

Structural Information

Molecular Formula

SMILES

CC(=CCN=C(N)NCCC[C@H]1[C@@H]2CCN([C@@H]2C3=C(N1)C=CC(=C3)C(=O)O)C(=NCC=C(C)C)N)C

InChI

InChI=1S/C27H41N7O2/c1-17(2)9-13-31-26(28)30-12-5-6-22-20-11-15-34(27(29)32-14-10-18(3)4)24(20)21-16-19(25(35)36)7-8-23(21)33-22/h7-10,16,20,22,24,33H,5-6,11-15H2,1-4H3,(H2,29,32)(H,35,36)(H3,28,30,31)/t20-,22-,24-/m0/s1

InChIKey

LUENCTUIABKZJY-SSPYTLHUSA-N

Compound name

(3aS,4S,9bS)-1-[N'-(3-methylbut-2-enyl)carbamimidoyl]-4-[3-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylic acid

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]+	496.33946	223.6
[M+Na]+	518.32140	222.0
[M-H]-	494.32490	223.3
[M+NH4]+	513.36600	229.7
[M+K]+	534.29534	217.4
[M+H-H2O]+	478.32944	214.5
[M+HCOO]-	540.33038	235.8
[M+CH3COO]-	554.34603	257.7
[M+Na-2H]-	516.30685	217.2
[M]+	495.33163	217.1
[M]-	495.33273	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.33946

223.6

[M+Na]+

518.32140

222.0

[M-H]-

494.32490

223.3

[M+NH4]+

513.36600

229.7

[M+K]+

534.29534

217.4

[M+H-H2O]+

478.32944

214.5

[M+HCOO]-

540.33038

235.8

[M+CH3COO]-

554.34603

257.7

[M+Na-2H]-

516.30685

217.2

[M]+

495.33163

217.1

[M]-

495.33273

217.1

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

Martinellic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe