(s)-drf-1042 (C22H20N2O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(CC2=C(C(=O)N3[C@H](C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)OC1=O)O

InChI

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

InChIKey

UPAYPYZHFCRCMO-UNMCSNQZSA-N

Compound name

(12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-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]+	409.139416	194.3
[M+Na]+	431.121358	204.9
[M-H]-	407.124864	197.6
[M+NH4]+	426.165963	207.5
[M+K]+	447.095298	200.2
[M+H-H2O]+	391.129400	185.3
[M+HCOO]-	453.130341	205.3
[M+CH3COO]-	467.145991	203.4
[M+Na-2H]-	429.106806	198.8
[M]+	408.13159142	199.7
[M]-	408.13268858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.139416

194.3

[M+Na]+

431.121358

204.9

[M-H]-

407.124864

197.6

[M+NH4]+

426.165963

207.5

[M+K]+

447.095298

200.2

[M+H-H2O]+

391.129400

185.3

[M+HCOO]-

453.130341

205.3

[M+CH3COO]-

467.145991

203.4

[M+Na-2H]-

429.106806

198.8

[M]+

408.13159142

199.7

[M]-

408.13268858

199.7

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

(s)-drf-1042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe