PubChemLite - Brn 0904646 (C16H20N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4S(=O)(=O)C)N

InChI

InChI=1S/C16H20N4O7S/c1-6-10(17)13(22)9-7(5-27-15(18)23)16(26-2)14-8(20(14)28(3,24)25)4-19(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8?,14?,16-,20?/m1/s1

InChIKey

MYXRRXIOADSTIW-IVPXTRFFSA-N

Compound name

[(7R,8S)-11-amino-7-methoxy-12-methyl-5-methylsulfonyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-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]+	413.11254	192.7
[M+Na]+	435.09448	203.8
[M-H]-	411.09798	196.1
[M+NH4]+	430.13908	204.2
[M+K]+	451.06842	198.4
[M+H-H2O]+	395.10252	191.5
[M+HCOO]-	457.10346	202.2
[M+CH3COO]-	471.11911	230.2
[M+Na-2H]-	433.07993	193.4
[M]+	412.10471	203.2
[M]-	412.10581	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.11254

192.7

[M+Na]+

435.09448

203.8

[M-H]-

411.09798

196.1

[M+NH4]+

430.13908

204.2

[M+K]+

451.06842

198.4

[M+H-H2O]+

395.10252

191.5

[M+HCOO]-

457.10346

202.2

[M+CH3COO]-

471.11911

230.2

[M+Na-2H]-

433.07993

193.4

[M]+

412.10471

203.2

[M]-

412.10581

203.2

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

Brn 0904646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe