PubChemLite - Op-1074 (C29H31NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3C(=C(C4=C(O3)C=C(C=C4)O)C)C5=CC=C(C=C5)O

InChI

InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1

InChIKey

KDVXAPCZVZMPMU-XBBWARJSSA-N

Compound name

(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol

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]+	458.23258	216.6
[M+Na]+	480.21452	232.2
[M+NH4]+	475.25912	223.9
[M+K]+	496.18846	225.0
[M-H]-	456.21802	225.6
[M+Na-2H]-	478.19997	223.4
[M]+	457.22475	221.6
[M]-	457.22585	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.23258

216.6

[M+Na]+

480.21452

232.2

[M+NH4]+

475.25912

223.9

[M+K]+

496.18846

225.0

[M-H]-

456.21802

225.6

[M+Na-2H]-

478.19997

223.4

[M]+

457.22475

221.6

[M]-

457.22585

221.6

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

Op-1074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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