PubChemLite - Glossypol di-hocophnch deriv. (C44H40N2O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=C(C=C3)C(=O)O)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC=C(C=C6)C(=O)O)O)O)C(C)C)O)O

InChI

InChI=1S/C44H40N2O10/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-45-25-11-7-23(8-12-25)43(53)54)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-46-26-13-9-24(10-14-26)44(55)56/h7-20,47-52H,1-6H3,(H,53,54)(H,55,56)

InChIKey

MKHSUSLAODQDLW-UHFFFAOYSA-N

Compound name

4-[[7-[8-[(4-carboxyphenyl)iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]benzoic 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]+	757.27558	265.5
[M+Na]+	779.25752	277.1
[M-H]-	755.26102	270.4
[M+NH4]+	774.30212	271.9
[M+K]+	795.23146	263.2
[M+H-H2O]+	739.26556	249.5
[M+HCOO]-	801.26650	272.9
[M+CH3COO]-	815.28215	276.0
[M+Na-2H]-	777.24297	294.1
[M]+	756.26775	303.9
[M]-	756.26885	303.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.27558

265.5

[M+Na]+

779.25752

277.1

[M-H]-

755.26102

270.4

[M+NH4]+

774.30212

271.9

[M+K]+

795.23146

263.2

[M+H-H2O]+

739.26556

249.5

[M+HCOO]-

801.26650

272.9

[M+CH3COO]-

815.28215

276.0

[M+Na-2H]-

777.24297

294.1

[M]+

756.26775

303.9

[M]-

756.26885

303.9

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

Glossypol di-hocophnch deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe