Chebi:143447 (C25H28N2O9)

Structural Information

Molecular Formula

SMILES

CC(CCC1=CC=CC=C1)N2C=CC3=CC(=C(C(=C32)C(=O)N)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C25H28N2O9/c1-12(7-8-13-5-3-2-4-6-13)27-10-9-14-11-15(28)21(16(17(14)27)23(26)32)35-25-20(31)18(29)19(30)22(36-25)24(33)34/h2-6,9-12,18-20,22,25,28-31H,7-8H2,1H3,(H2,26,32)(H,33,34)/t12?,18-,19-,20+,22-,25?/m0/s1

InChIKey

VSZHKDAEFMNOJF-ZGXCYHSQSA-N

Compound name

(2S,3S,4S,5R)-6-[7-carbamoyl-5-hydroxy-1-(4-phenylbutan-2-yl)indol-6-yl]oxy-3,4,5-trihydroxyoxane-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]+	501.186746	215.0
[M+Na]+	523.168688	218.2
[M-H]-	499.172194	218.7
[M+NH4]+	518.213293	217.3
[M+K]+	539.142628	216.9
[M+H-H2O]+	483.176730	206.5
[M+HCOO]-	545.177671	223.5
[M+CH3COO]-	559.193321	239.2
[M+Na-2H]-	521.154136	209.0
[M]+	500.17892142	215.6
[M]-	500.18001858	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.186746

215.0

[M+Na]+

523.168688

218.2

[M-H]-

499.172194

218.7

[M+NH4]+

518.213293

217.3

[M+K]+

539.142628

216.9

[M+H-H2O]+

483.176730

206.5

[M+HCOO]-

545.177671

223.5

[M+CH3COO]-

559.193321

239.2

[M+Na-2H]-

521.154136

209.0

[M]+

500.17892142

215.6

[M]-

500.18001858

215.6

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

Chebi:143447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe