PubChemLite - K-35 (C17H22N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)NCCO)OC)N4)N

InChI

InChI=1S/C17H22N4O6/c1-7-11(18)14(24)10-8(6-27-16(25)19-3-4-22)17(26-2)15-9(20-15)5-21(17)12(10)13(7)23/h8-9,15,20,22H,3-6,18H2,1-2H3,(H,19,25)/t8-,9+,15+,17-/m1/s1

InChIKey

YIFIDWHAVPVPSD-CJUKMMNNSA-N

Compound name

[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl N-(2-hydroxyethyl)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]+	379.16121	186.2
[M+Na]+	401.14315	196.2
[M-H]-	377.14665	187.8
[M+NH4]+	396.18775	197.7
[M+K]+	417.11709	189.4
[M+H-H2O]+	361.15119	183.0
[M+HCOO]-	423.15213	199.5
[M+CH3COO]-	437.16778	222.7
[M+Na-2H]-	399.12860	186.1
[M]+	378.15338	191.9
[M]-	378.15448	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.16121

186.2

[M+Na]+

401.14315

196.2

[M-H]-

377.14665

187.8

[M+NH4]+

396.18775

197.7

[M+K]+

417.11709

189.4

[M+H-H2O]+

361.15119

183.0

[M+HCOO]-

423.15213

199.5

[M+CH3COO]-

437.16778

222.7

[M+Na-2H]-

399.12860

186.1

[M]+

378.15338

191.9

[M]-

378.15448

191.9

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

K-35

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe