Chembl3544603 (C25H29NO6)

Structural Information

Molecular Formula

SMILES

CN(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)C4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H29NO6/c1-26(24-22(29)20(27)21(28)23(32-24)25(30)31)14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20-24,27-29H,6,12-14H2,1H3,(H,30,31)/t20-,21-,22+,23-,24?/m0/s1

InChIKey

QSLRRDSIIHRSEJ-PYOREGTBSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]oxane-2-carboxylic 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]+	440.206776	203.4
[M+Na]+	462.188718	205.2
[M-H]-	438.192224	208.7
[M+NH4]+	457.233323	210.4
[M+K]+	478.162658	207.6
[M+H-H2O]+	422.196760	196.8
[M+HCOO]-	484.197701	212.5
[M+CH3COO]-	498.213351	229.8
[M+Na-2H]-	460.174166	202.0
[M]+	439.19895142	198.2
[M]-	439.20004858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.206776

203.4

[M+Na]+

462.188718

205.2

[M-H]-

438.192224

208.7

[M+NH4]+

457.233323

210.4

[M+K]+

478.162658

207.6

[M+H-H2O]+

422.196760

196.8

[M+HCOO]-

484.197701

212.5

[M+CH3COO]-

498.213351

229.8

[M+Na-2H]-

460.174166

202.0

[M]+

439.19895142

198.2

[M]-

439.20004858

198.2

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

Chembl3544603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe