PubChemLite - Eserine blue (C26H31N5O2)

Structural Information

Molecular Formula

SMILES

CC12CCN(C1N(C3=CC4=C(C=C23)N=C5C(=CC6=C(C5=O)C7(CCN(C7N6C)C)C)O4)C)C

InChI

InChI=1S/C26H31N5O2/c1-25-7-9-28(3)23(25)30(5)16-12-18-15(11-14(16)25)27-21-19(33-18)13-17-20(22(21)32)26(2)8-10-29(4)24(26)31(17)6/h11-13,23-24H,7-10H2,1-6H3

InChIKey

YVVYJQSNBMCZSI-UHFFFAOYSA-N

Compound name

6,9,11,19,21,24-hexamethyl-15-oxa-2,9,11,19,21-pentazaheptacyclo[14.10.0.03,14.05,12.06,10.018,25.020,24]hexacosa-1(16),2,5(12),13,17,25-hexaen-4-one

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]+	446.25505	211.0
[M+Na]+	468.23699	224.1
[M-H]-	444.24049	216.6
[M+NH4]+	463.28159	229.7
[M+K]+	484.21093	217.0
[M+H-H2O]+	428.24503	202.9
[M+HCOO]-	490.24597	218.2
[M+CH3COO]-	504.26162	219.6
[M+Na-2H]-	466.22244	202.9
[M]+	445.24722	216.1
[M]-	445.24832	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.25505

211.0

[M+Na]+

468.23699

224.1

[M-H]-

444.24049

216.6

[M+NH4]+

463.28159

229.7

[M+K]+

484.21093

217.0

[M+H-H2O]+

428.24503

202.9

[M+HCOO]-

490.24597

218.2

[M+CH3COO]-

504.26162

219.6

[M+Na-2H]-

466.22244

202.9

[M]+

445.24722

216.1

[M]-

445.24832

216.1

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

Eserine blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe