PubChemLite - Nsc606173 (C21H18N2O5)

Structural Information

Molecular Formula

SMILES

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=C(C=CC5=C4)CO)O

InChI

InChI=1S/C21H18N2O5/c1-2-21(27)15-7-17-18-13(6-12-4-3-11(9-24)5-16(12)22-18)8-23(17)19(25)14(15)10-28-20(21)26/h3-7,24,27H,2,8-10H2,1H3

InChIKey

OMGTYUHDWOFQOZ-UHFFFAOYSA-N

Compound name

19-ethyl-19-hydroxy-6-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(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]+	379.12886	187.8
[M+Na]+	401.11080	199.2
[M-H]-	377.11430	191.3
[M+NH4]+	396.15540	202.4
[M+K]+	417.08474	193.8
[M+H-H2O]+	361.11884	179.0
[M+HCOO]-	423.11978	199.1
[M+CH3COO]-	437.13543	197.5
[M+Na-2H]-	399.09625	192.4
[M]+	378.12103	191.4
[M]-	378.12213	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.12886

187.8

[M+Na]+

401.11080

199.2

[M-H]-

377.11430

191.3

[M+NH4]+

396.15540

202.4

[M+K]+

417.08474

193.8

[M+H-H2O]+

361.11884

179.0

[M+HCOO]-

423.11978

199.1

[M+CH3COO]-

437.13543

197.5

[M+Na-2H]-

399.09625

192.4

[M]+

378.12103

191.4

[M]-

378.12213

191.4

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

Nsc606173

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe