Adouetine x (C28H44N4O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C

InChI

InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1

InChIKey

OMVRKRVDDRUXPW-RJJCKBEYSA-N

Compound name

(2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide

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]+	501.343516	248.4
[M+Na]+	523.325458	243.0
[M-H]-	499.328964	228.0
[M+NH4]+	518.370063	251.7
[M+K]+	539.299398	245.1
[M+H-H2O]+	483.333500	248.8
[M+HCOO]-	545.334441	240.4
[M+CH3COO]-	559.350091	249.4
[M+Na-2H]-	521.310906	246.3
[M]+	500.33569142	249.4
[M]-	500.33678858	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.343516

248.4

[M+Na]+

523.325458

243.0

[M-H]-

499.328964

228.0

[M+NH4]+

518.370063

251.7

[M+K]+

539.299398

245.1

[M+H-H2O]+

483.333500

248.8

[M+HCOO]-

545.334441

240.4

[M+CH3COO]-

559.350091

249.4

[M+Na-2H]-

521.310906

246.3

[M]+

500.33569142

249.4

[M]-

500.33678858

249.4

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

Adouetine x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe