PubChemLite - E6201 (C21H27NO6)

Structural Information

Molecular Formula

SMILES

CCNC1=CC\2=C(C(=C1)O)C(=O)O[C@H]([C@@H](/C=C\C(=O)[C@H]([C@H](C/C=C2)O)O)C)C

InChI

InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1

InChIKey

MWUFVYLAWAXDHQ-HMNLTAHHSA-N

Compound name

(4S,5R,6Z,9S,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-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]+	390.19112	188.3
[M+Na]+	412.17306	198.6
[M+NH4]+	407.21766	191.7
[M+K]+	428.14700	194.4
[M-H]-	388.17656	190.9
[M+Na-2H]-	410.15851	189.6
[M]+	389.18329	189.9
[M]-	389.18439	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.19112

188.3

[M+Na]+

412.17306

198.6

[M+NH4]+

407.21766

191.7

[M+K]+

428.14700

194.4

[M-H]-

388.17656

190.9

[M+Na-2H]-

410.15851

189.6

[M]+

389.18329

189.9

[M]-

389.18439

189.9

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

E6201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe