PubChemLite - Nsc697123 (C33H43NO8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C(=C1O)OC3=C(C(=C(C(=C3C)O)O)C(C)CCC=C(C)C)O)C(C)CCC=C(C)C)OC(=N2)C(=O)OC

InChI

InChI=1S/C33H43NO8/c1-16(2)12-10-14-18(5)22-27(37)25(35)21(8)29(28(22)38)41-31-23(19(6)15-11-13-17(3)4)30-24(20(7)26(31)36)34-32(42-30)33(39)40-9/h12-13,18-19,35-38H,10-11,14-15H2,1-9H3

InChIKey

BAUIBCUWGCLPMH-UHFFFAOYSA-N

Compound name

methyl 5-hydroxy-4-methyl-7-(6-methylhept-5-en-2-yl)-6-[2,4,5-trihydroxy-6-methyl-3-(6-methylhept-5-en-2-yl)phenoxy]-1,3-benzoxazole-2-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]+	582.30618	245.8
[M+Na]+	604.28812	250.6
[M-H]-	580.29162	248.4
[M+NH4]+	599.33272	247.7
[M+K]+	620.26206	248.4
[M+H-H2O]+	564.29616	238.3
[M+HCOO]-	626.29710	253.8
[M+CH3COO]-	640.31275	259.9
[M+Na-2H]-	602.27357	233.2
[M]+	581.29835	256.1
[M]-	581.29945	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.30618

245.8

[M+Na]+

604.28812

250.6

[M-H]-

580.29162

248.4

[M+NH4]+

599.33272

247.7

[M+K]+

620.26206

248.4

[M+H-H2O]+

564.29616

238.3

[M+HCOO]-

626.29710

253.8

[M+CH3COO]-

640.31275

259.9

[M+Na-2H]-

602.27357

233.2

[M]+

581.29835

256.1

[M]-

581.29945

256.1

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

Nsc697123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe