PubChemLite - 181868-98-4 (C27H29NO3)

Structural Information

Molecular Formula

SMILES

C1[C@H](C(C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CC4=CC=CC=C4)O)O

InChI

InChI=1S/C27H29NO3/c29-23(16-20-11-5-2-6-12-20)17-22(15-19-9-3-1-4-10-19)27(31)28-26-24-14-8-7-13-21(24)18-25(26)30/h1-14,22-23,25-26,29-30H,15-18H2,(H,28,31)/t22-,23-,25-,26?/m1/s1

InChIKey

SZISKWJASZOXHF-RFQYHVMASA-N

Compound name

(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-phenylpentanamide

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]+	416.22203	201.9
[M+Na]+	438.20397	203.1
[M-H]-	414.20747	208.5
[M+NH4]+	433.24857	212.0
[M+K]+	454.17791	197.1
[M+H-H2O]+	398.21201	192.8
[M+HCOO]-	460.21295	217.9
[M+CH3COO]-	474.22860	224.4
[M+Na-2H]-	436.18942	199.8
[M]+	415.21420	198.9
[M]-	415.21530	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.22203

201.9

[M+Na]+

438.20397

203.1

[M-H]-

414.20747

208.5

[M+NH4]+

433.24857

212.0

[M+K]+

454.17791

197.1

[M+H-H2O]+

398.21201

192.8

[M+HCOO]-

460.21295

217.9

[M+CH3COO]-

474.22860

224.4

[M+Na-2H]-

436.18942

199.8

[M]+

415.21420

198.9

[M]-

415.21530

198.9

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

181868-98-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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