PubChemLite - (s)-2-(((9h-fluoren-9-yl)methoxy)carbonylamino)-3-(pyren-1-yl)propanoic acid (C34H25NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)C(=O)O

InChI

InChI=1S/C34H25NO4/c36-33(37)30(18-23-15-14-22-13-12-20-6-5-7-21-16-17-24(23)32(22)31(20)21)35-34(38)39-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-17,29-30H,18-19H2,(H,35,38)(H,36,37)/t30-/m0/s1

InChIKey

LXZMJSJQWMANBG-PMERELPUSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyren-1-ylpropanoic 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]+	512.18562	219.2
[M+Na]+	534.16756	222.9
[M-H]-	510.17106	226.4
[M+NH4]+	529.21216	229.6
[M+K]+	550.14150	216.6
[M+H-H2O]+	494.17560	207.9
[M+HCOO]-	556.17654	231.7
[M+CH3COO]-	570.19219	225.1
[M+Na-2H]-	532.15301	222.2
[M]+	511.17779	223.1
[M]-	511.17889	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.18562

219.2

[M+Na]+

534.16756

222.9

[M-H]-

510.17106

226.4

[M+NH4]+

529.21216

229.6

[M+K]+

550.14150

216.6

[M+H-H2O]+

494.17560

207.9

[M+HCOO]-

556.17654

231.7

[M+CH3COO]-

570.19219

225.1

[M+Na-2H]-

532.15301

222.2

[M]+

511.17779

223.1

[M]-

511.17889

223.1

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

(s)-2-(((9h-fluoren-9-yl)methoxy)carbonylamino)-3-(pyren-1-yl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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