PubChemLite - 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-bis[(.alpha.-hydroxymethyl)methylimino]acetic acid (C38H44N2O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC(CO)C(=O)OC)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=NC(CO)C(=O)OC)O)O)C(C)C)O)O

InChI

InChI=1S/C38H44N2O12/c1-15(2)25-19-9-17(5)27(33(45)29(19)21(31(43)35(25)47)11-39-23(13-41)37(49)51-7)28-18(6)10-20-26(16(3)4)36(48)32(44)22(30(20)34(28)46)12-40-24(14-42)38(50)52-8/h9-12,15-16,23-24,41-48H,13-14H2,1-8H3

InChIKey

APIYJPKKHLIJMS-UHFFFAOYSA-N

Compound name

methyl 3-hydroxy-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoate

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]+	721.29668	259.9
[M+Na]+	743.27862	267.3
[M-H]-	719.28212	263.5
[M+NH4]+	738.32322	264.5
[M+K]+	759.25256	255.1
[M+H-H2O]+	703.28666	244.9
[M+HCOO]-	765.28760	265.7
[M+CH3COO]-	779.30325	293.2
[M+Na-2H]-	741.26407	288.8
[M]+	720.28885	291.1
[M]-	720.28995	291.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.29668

259.9

[M+Na]+

743.27862

267.3

[M-H]-

719.28212

263.5

[M+NH4]+

738.32322

264.5

[M+K]+

759.25256

255.1

[M+H-H2O]+

703.28666

244.9

[M+HCOO]-

765.28760

265.7

[M+CH3COO]-

779.30325

293.2

[M+Na-2H]-

741.26407

288.8

[M]+

720.28885

291.1

[M]-

720.28995

291.1

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

1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-[2,2'-bis[(.alpha.-hydroxymethyl)methylimino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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