PubChemLite - Phylloerythrin (C33H34N4O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=NC(=C4CC(=C5C4=NC(=C5C)C=C6C(=C(C(=N6)C=C1N2)C)CC)O)C(=C3C)CCC(=O)O)C

InChI

InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h12-14,34,38H,7-11H2,1-6H3,(H,39,40)

InChIKey

MNBHFGISVAFDMQ-UHFFFAOYSA-N

Compound name

3-(11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoic acid

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]+	535.27034	229.0
[M+Na]+	557.25228	238.9
[M-H]-	533.25578	229.6
[M+NH4]+	552.29688	242.1
[M+K]+	573.22622	234.8
[M+H-H2O]+	517.26032	230.8
[M+HCOO]-	579.26126	239.3
[M+CH3COO]-	593.27691	235.5
[M+Na-2H]-	555.23773	219.5
[M]+	534.26251	241.6
[M]-	534.26361	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.27034

229.0

[M+Na]+

557.25228

238.9

[M-H]-

533.25578

229.6

[M+NH4]+

552.29688

242.1

[M+K]+

573.22622

234.8

[M+H-H2O]+

517.26032

230.8

[M+HCOO]-

579.26126

239.3

[M+CH3COO]-

593.27691

235.5

[M+Na-2H]-

555.23773

219.5

[M]+

534.26251

241.6

[M]-

534.26361

241.6

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

Phylloerythrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe