PubChemLite - Oxidase, ascorbate (C35H36N6O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)N3CCC4=C(C3)C=C(C=C4)C(C5=CN=C6C(=C5C)N=NN6CCC=CCCC7=CC1=C(N2C)C=C7)CC(=O)O

InChI

InChI=1S/C35H36N6O3/c1-21-29-19-36-34-32(21)37-38-41(34)14-7-5-4-6-8-23-9-12-30-27(16-23)22(2)33(39(30)3)35(44)40-15-13-24-10-11-25(17-26(24)20-40)28(29)18-31(42)43/h4-5,9-12,16-17,19,28H,6-8,13-15,18,20H2,1-3H3,(H,42,43)

InChIKey

IJDQXSQWJLQCRL-UHFFFAOYSA-N

Compound name

2-(4,34,36-trimethyl-2-oxo-1,16,17,18,21,36-hexazaheptacyclo[23.5.3.13,6.15,9.119,23.016,20.028,32]hexatriaconta-3,5,7,9(35),12,17,19(34),20,22,25(33),26,28(32)-dodecaen-24-yl)acetic 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]+	589.29218	207.8
[M+Na]+	611.27412	200.7
[M-H]-	587.27762	191.3
[M+NH4]+	606.31872	209.9
[M+K]+	627.24806	200.9
[M+H-H2O]+	571.28216	199.8
[M+HCOO]-	633.28310	195.8
[M+CH3COO]-	647.29875	203.2
[M+Na-2H]-	609.25957	207.4
[M]+	588.28435	209.6
[M]-	588.28545	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.29218

207.8

[M+Na]+

611.27412

200.7

[M-H]-

587.27762

191.3

[M+NH4]+

606.31872

209.9

[M+K]+

627.24806

200.9

[M+H-H2O]+

571.28216

199.8

[M+HCOO]-

633.28310

195.8

[M+CH3COO]-

647.29875

203.2

[M+Na-2H]-

609.25957

207.4

[M]+

588.28435

209.6

[M]-

588.28545

209.6

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

Oxidase, ascorbate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe