PubChemLite - Nsc11983 (C42H56N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCN=CC1=C(C(=C(C2=C1C(=C(C(=C2)C)C3=C(C4=C(C=C3C)C(=C(C(=C4C=NCCCCCC)O)O)C(C)C)O)O)C(C)C)O)O

InChI

InChI=1S/C42H56N2O6/c1-9-11-13-15-17-43-21-29-35-27(31(23(3)4)41(49)37(29)45)19-25(7)33(39(35)47)34-26(8)20-28-32(24(5)6)42(50)38(46)30(36(28)40(34)48)22-44-18-16-14-12-10-2/h19-24,45-50H,9-18H2,1-8H3

InChIKey

RQWKQNOBDCCPSZ-UHFFFAOYSA-N

Compound name

8-(hexyliminomethyl)-2-[8-(hexyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-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]+	685.42108	281.9
[M+Na]+	707.40302	285.4
[M-H]-	683.40652	284.5
[M+NH4]+	702.44762	281.1
[M+K]+	723.37696	280.3
[M+H-H2O]+	667.41106	270.7
[M+HCOO]-	729.41200	290.9
[M+CH3COO]-	743.42765	290.8
[M+Na-2H]-	705.38847	270.3
[M]+	684.41325	291.1
[M]-	684.41435	291.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.42108

281.9

[M+Na]+

707.40302

285.4

[M-H]-

683.40652

284.5

[M+NH4]+

702.44762

281.1

[M+K]+

723.37696

280.3

[M+H-H2O]+

667.41106

270.7

[M+HCOO]-

729.41200

290.9

[M+CH3COO]-

743.42765

290.8

[M+Na-2H]-

705.38847

270.3

[M]+

684.41325

291.1

[M]-

684.41435

291.1

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

Nsc11983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe