PubChemLite - Nsc11986 (C50H72N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCN=CC1=C2C(=C(C(=C1O)O)CCC)C=C(C(=C2O)C3=C(C4=C(C(=C(C(=C4C=C3C)CCC)O)O)C=NCCCCCCCCCC)O)C

InChI

InChI=1S/C50H72N2O6/c1-7-11-13-15-17-19-21-23-27-51-31-39-43-37(35(25-9-3)45(53)47(39)55)29-33(5)41(49(43)57)42-34(6)30-38-36(26-10-4)46(54)48(56)40(44(38)50(42)58)32-52-28-24-22-20-18-16-14-12-8-2/h29-32,53-58H,7-28H2,1-6H3

InChIKey

ZEBVKSNZPGPYFM-UHFFFAOYSA-N

Compound name

8-(decyliminomethyl)-2-[8-(decyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propylnaphthalen-2-yl]-3-methyl-5-propylnaphthalene-1,6,7-triol

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]+	797.54634	313.2
[M+Na]+	819.52828	313.5
[M-H]-	795.53178	313.8
[M+NH4]+	814.57288	307.8
[M+K]+	835.50222	305.8
[M+H-H2O]+	779.53632	299.7
[M+HCOO]-	841.53726	321.2
[M+CH3COO]-	855.55291	310.0
[M+Na-2H]-	817.51373	300.2
[M]+	796.53851	325.6
[M]-	796.53961	325.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.54634

313.2

[M+Na]+

819.52828

313.5

[M-H]-

795.53178

313.8

[M+NH4]+

814.57288

307.8

[M+K]+

835.50222

305.8

[M+H-H2O]+

779.53632

299.7

[M+HCOO]-

841.53726

321.2

[M+CH3COO]-

855.55291

310.0

[M+Na-2H]-

817.51373

300.2

[M]+

796.53851

325.6

[M]-

796.53961

325.6

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

Nsc11986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe