PubChemLite - Rac-syn-balanol (C28H26N2O10)

Structural Information

Molecular Formula

SMILES

C1C[C@H]([C@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O

InChI

InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22+/m0/s1

InChIKey

XYUFCXJZFZPEJD-PGRDOPGGSA-N

Compound name

2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic 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]+	551.16603	225.1
[M+Na]+	573.14797	223.9
[M-H]-	549.15147	229.8
[M+NH4]+	568.19257	222.6
[M+K]+	589.12191	229.8
[M+H-H2O]+	533.15601	215.3
[M+HCOO]-	595.15695	232.0
[M+CH3COO]-	609.17260	242.8
[M+Na-2H]-	571.13342	218.5
[M]+	550.15820	217.9
[M]-	550.15930	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.16603

225.1

[M+Na]+

573.14797

223.9

[M-H]-

549.15147

229.8

[M+NH4]+

568.19257

222.6

[M+K]+

589.12191

229.8

[M+H-H2O]+

533.15601

215.3

[M+HCOO]-

595.15695

232.0

[M+CH3COO]-

609.17260

242.8

[M+Na-2H]-

571.13342

218.5

[M]+

550.15820

217.9

[M]-

550.15930

217.9

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

Rac-syn-balanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe