PubChemLite - Unii-jy0ztv10w1 (C22H20N2O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3[C@H](C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)O

InChI

InChI=1S/C22H20N2O6/c1-2-22(28)15-10-17-18-13(9-12-5-3-4-6-16(12)23-18)20(29-8-7-25)24(17)19(26)14(15)11-30-21(22)27/h3-6,9-10,20,25,28H,2,7-8,11H2,1H3/t20-,22-/m0/s1

InChIKey

XAKLYHGHEFMDAP-UNMCSNQZSA-N

Compound name

(12S,19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

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]+	409.13942	194.3
[M+Na]+	431.12136	204.9
[M-H]-	407.12486	197.6
[M+NH4]+	426.16596	207.5
[M+K]+	447.09530	200.2
[M+H-H2O]+	391.12940	185.3
[M+HCOO]-	453.13034	205.3
[M+CH3COO]-	467.14599	203.4
[M+Na-2H]-	429.10681	198.8
[M]+	408.13159	199.7
[M]-	408.13269	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.13942

194.3

[M+Na]+

431.12136

204.9

[M-H]-

407.12486

197.6

[M+NH4]+

426.16596

207.5

[M+K]+

447.09530

200.2

[M+H-H2O]+

391.12940

185.3

[M+HCOO]-

453.13034

205.3

[M+CH3COO]-

467.14599

203.4

[M+Na-2H]-

429.10681

198.8

[M]+

408.13159

199.7

[M]-

408.13269

199.7

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

Unii-jy0ztv10w1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe