PubChemLite - Ns00117930 (C25H35NO9)

Structural Information

Molecular Formula

SMILES

CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C25H35NO9/c1-13(2)15-8-10-16(11-9-15)22(30)26-17(12-14-6-4-3-5-7-14)24(33)35-25-20(29)18(27)19(28)21(34-25)23(31)32/h3-7,13,15-21,25,27-29H,8-12H2,1-2H3,(H,26,30)(H,31,32)/t15?,16?,17-,18+,19+,20-,21+,25?/m1/s1

InChIKey

YTIRWNSTJVSCRW-NFACELFBSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl]oxyoxane-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]+	494.23845	214.1
[M+Na]+	516.22039	211.0
[M-H]-	492.22389	216.7
[M+NH4]+	511.26499	215.3
[M+K]+	532.19433	211.8
[M+H-H2O]+	476.22843	205.5
[M+HCOO]-	538.22937	218.6
[M+CH3COO]-	552.24502	238.1
[M+Na-2H]-	514.20584	205.2
[M]+	493.23062	208.6
[M]-	493.23172	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23845

214.1

[M+Na]+

516.22039

211.0

[M-H]-

492.22389

216.7

[M+NH4]+

511.26499

215.3

[M+K]+

532.19433

211.8

[M+H-H2O]+

476.22843

205.5

[M+HCOO]-

538.22937

218.6

[M+CH3COO]-

552.24502

238.1

[M+Na-2H]-

514.20584

205.2

[M]+

493.23062

208.6

[M]-

493.23172

208.6

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

Ns00117930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe