PubChemLite - Nsc254240 (C25H26BrN5O13)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N2C3C(=NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O

InChI

InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,9-16,32-36,42-43H,5H2,1H3,(H,28,39)(H2,27,29,30,37,41)

InChIKey

UVZLBJYVHGTOFH-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentahydroxycyclohexyl) 6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxospiro[1H-indole-3,8'-4,6,7,11a-tetrahydropyrido[1,2-f]pteridine]-7'-carboxylate

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]+	684.07832	230.5
[M+Na]+	706.06026	232.5
[M-H]-	682.06376	219.6
[M+NH4]+	701.10486	228.2
[M+K]+	722.03420	223.5
[M+H-H2O]+	666.06830	216.2
[M+HCOO]-	728.06924	230.3
[M+CH3COO]-	742.08489	234.3
[M+Na-2H]-	704.04571	233.3
[M]+	683.07049	229.0
[M]-	683.07159	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.07832

230.5

[M+Na]+

706.06026

232.5

[M-H]-

682.06376

219.6

[M+NH4]+

701.10486

228.2

[M+K]+

722.03420

223.5

[M+H-H2O]+

666.06830

216.2

[M+HCOO]-

728.06924

230.3

[M+CH3COO]-

742.08489

234.3

[M+Na-2H]-

704.04571

233.3

[M]+

683.07049

229.0

[M]-

683.07159

229.0

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

Nsc254240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe