PubChemLite - Tuberactinamine n (C19H31N11O8)

Structural Information

Molecular Formula

SMILES

C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)N)N

InChI

InChI=1S/C19H31N11O8/c20-7-3-24-17(37)12(8-1-2-23-18(21)29-8)30-14(34)9(4-25-19(22)38)26-15(35)11(6-32)28-16(36)10(5-31)27-13(7)33/h4,7-8,10-12,31-32H,1-3,5-6,20H2,(H,24,37)(H,26,35)(H,27,33)(H,28,36)(H,30,34)(H3,21,23,29)(H3,22,25,38)/b9-4-

InChIKey

LIFZJBQBBQFSKX-WTKPLQERSA-N

Compound name

[(Z)-[15-amino-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea

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]+	542.24298	230.2
[M+Na]+	564.22492	228.4
[M-H]-	540.22842	211.7
[M+NH4]+	559.26952	224.1
[M+K]+	580.19886	216.1
[M+H-H2O]+	524.23296	202.3
[M+HCOO]-	586.23390	225.9
[M+CH3COO]-	600.24955	229.9
[M+Na-2H]-	562.21037	233.9
[M]+	541.23515	228.2
[M]-	541.23625	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.24298

230.2

[M+Na]+

564.22492

228.4

[M-H]-

540.22842

211.7

[M+NH4]+

559.26952

224.1

[M+K]+

580.19886

216.1

[M+H-H2O]+

524.23296

202.3

[M+HCOO]-

586.23390

225.9

[M+CH3COO]-

600.24955

229.9

[M+Na-2H]-

562.21037

233.9

[M]+

541.23515

228.2

[M]-

541.23625

228.2

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

Tuberactinamine n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe