PubChemLite - 203854-49-3 (C25H29NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C25H29NO6/c1-25(2,3)32-23(29)13-12-16(14-22(27)28)26-24(30)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,26,30)(H,27,28)/t16-/m0/s1

InChIKey

XPCDWOCHPTYDPV-INIZCTEOSA-N

Compound name

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic 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]+	440.20678	207.6
[M+Na]+	462.18872	210.1
[M-H]-	438.19222	210.4
[M+NH4]+	457.23332	219.2
[M+K]+	478.16266	207.8
[M+H-H2O]+	422.19676	200.7
[M+HCOO]-	484.19770	222.4
[M+CH3COO]-	498.21335	230.4
[M+Na-2H]-	460.17417	207.0
[M]+	439.19895	212.7
[M]-	439.20005	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20678

207.6

[M+Na]+

462.18872

210.1

[M-H]-

438.19222

210.4

[M+NH4]+

457.23332

219.2

[M+K]+

478.16266

207.8

[M+H-H2O]+

422.19676

200.7

[M+HCOO]-

484.19770

222.4

[M+CH3COO]-

498.21335

230.4

[M+Na-2H]-

460.17417

207.0

[M]+

439.19895

212.7

[M]-

439.20005

212.7

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

203854-49-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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