PubChemLite - 393569-31-8 (C31H37NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3

InChI

InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1

InChIKey

KWLUIYFCMHKLKY-NDEPHWFRSA-N

Compound name

(4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic 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]+	488.27953	224.8
[M+Na]+	510.26147	223.6
[M-H]-	486.26497	230.2
[M+NH4]+	505.30607	229.2
[M+K]+	526.23541	217.8
[M+H-H2O]+	470.26951	212.9
[M+HCOO]-	532.27045	241.9
[M+CH3COO]-	546.28610	240.2
[M+Na-2H]-	508.24692	222.0
[M]+	487.27170	226.7
[M]-	487.27280	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.27953

224.8

[M+Na]+

510.26147

223.6

[M-H]-

486.26497

230.2

[M+NH4]+

505.30607

229.2

[M+K]+

526.23541

217.8

[M+H-H2O]+

470.26951

212.9

[M+HCOO]-

532.27045

241.9

[M+CH3COO]-

546.28610

240.2

[M+Na-2H]-

508.24692

222.0

[M]+

487.27170

226.7

[M]-

487.27280

226.7

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

393569-31-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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