Ns00120169 (C11H18N6O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(C23C1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)O

InChI

InChI=1S/C11H18N6O5/c12-7-3-1-5(18)11(20,21)10(3)6(16-8(13)17-10)4(15-7)2-22-9(14)19/h3-6,18,20-21H,1-2H2,(H2,12,15)(H2,14,19)(H3,13,16,17)/t3?,4-,5-,6-,10?/m0/s1

InChIKey

APHGSNGULAACTG-NQOOYXETSA-N

Compound name

[(5S,6R,11S)-3,8-diamino-11,12,12-trihydroxy-2,4,7-triazatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate

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]+	315.141156	163.4
[M+Na]+	337.123098	170.5
[M-H]-	313.126604	160.5
[M+NH4]+	332.167703	179.2
[M+K]+	353.097038	167.6
[M+H-H2O]+	297.131140	158.7
[M+HCOO]-	359.132081	175.9
[M+CH3COO]-	373.147731	204.2
[M+Na-2H]-	335.108546	165.1
[M]+	314.13333142	157.6
[M]-	314.13442858	157.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.141156

163.4

[M+Na]+

337.123098

170.5

[M-H]-

313.126604

160.5

[M+NH4]+

332.167703

179.2

[M+K]+

353.097038

167.6

[M+H-H2O]+

297.131140

158.7

[M+HCOO]-

359.132081

175.9

[M+CH3COO]-

373.147731

204.2

[M+Na-2H]-

335.108546

165.1

[M]+

314.13333142

157.6

[M]-

314.13442858

157.6

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

Ns00120169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe