2171183-73-4 (C26H30N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C26H30N2O6/c1-26(2,3)22(23(30)28-13-15(29)12-21(28)24(31)32)27-25(33)34-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-22,29H,12-14H2,1-3H3,(H,27,33)(H,31,32)/t15-,21+,22-/m1/s1

InChIKey

MVXYXPLSFDGMJG-KBJGYGKASA-N

Compound name

(2S,4R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-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]+	467.217676	211.6
[M+Na]+	489.199618	213.5
[M-H]-	465.203124	215.8
[M+NH4]+	484.244223	221.8
[M+K]+	505.173558	211.0
[M+H-H2O]+	449.207660	205.5
[M+HCOO]-	511.208601	222.5
[M+CH3COO]-	525.224251	233.6
[M+Na-2H]-	487.185066	207.4
[M]+	466.20985142	212.1
[M]-	466.21094858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.217676

211.6

[M+Na]+

489.199618

213.5

[M-H]-

465.203124

215.8

[M+NH4]+

484.244223

221.8

[M+K]+

505.173558

211.0

[M+H-H2O]+

449.207660

205.5

[M+HCOO]-

511.208601

222.5

[M+CH3COO]-

525.224251

233.6

[M+Na-2H]-

487.185066

207.4

[M]+

466.20985142

212.1

[M]-

466.21094858

212.1

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

2171183-73-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe