PubChemLite - Lnp1892 (C30H29NO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[C@@H]2C[C@@H](OC3=CC=CC=C23)CN[C@H](C)C4=CC=CC5=CC=CC=C54)C(=O)O

InChI

InChI=1S/C30H29NO3/c1-19-14-15-22(16-27(19)30(32)33)28-17-23(34-29-13-6-5-11-26(28)29)18-31-20(2)24-12-7-9-21-8-3-4-10-25(21)24/h3-16,20,23,28,31H,17-18H2,1-2H3,(H,32,33)/t20-,23-,28+/m1/s1

InChIKey

KEZDVJDKMYHVIV-XCIGCYOISA-N

Compound name

2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic 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]+	452.22203	212.3
[M+Na]+	474.20397	216.0
[M-H]-	450.20747	221.6
[M+NH4]+	469.24857	219.6
[M+K]+	490.17791	210.7
[M+H-H2O]+	434.21201	200.8
[M+HCOO]-	496.21295	225.6
[M+CH3COO]-	510.22860	219.0
[M+Na-2H]-	472.18942	212.9
[M]+	451.21420	210.6
[M]-	451.21530	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.22203

212.3

[M+Na]+

474.20397

216.0

[M-H]-

450.20747

221.6

[M+NH4]+

469.24857

219.6

[M+K]+

490.17791

210.7

[M+H-H2O]+

434.21201

200.8

[M+HCOO]-

496.21295

225.6

[M+CH3COO]-

510.22860

219.0

[M+Na-2H]-

472.18942

212.9

[M]+

451.21420

210.6

[M]-

451.21530

210.6

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

Lnp1892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe