PubChemLite - 7-hydroxypaxilline (C27H33NO5)

Structural Information

Molecular Formula

SMILES

CC12CCC3(C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O)O

InChI

InChI=1S/C27H33NO5/c1-23(2,30)22-19(29)14-20-26(31)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,32)33-22/h5-8,14-15,22,28,30-32H,9-13H2,1-4H3

InChIKey

ROIDNUNHRGMTMG-UHFFFAOYSA-N

Compound name

5,11-dihydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one

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]+	452.24315	210.4
[M+Na]+	474.22509	219.6
[M-H]-	450.22859	212.4
[M+NH4]+	469.26969	230.3
[M+K]+	490.19903	212.8
[M+H-H2O]+	434.23313	203.8
[M+HCOO]-	496.23407	212.1
[M+CH3COO]-	510.24972	217.2
[M+Na-2H]-	472.21054	214.1
[M]+	451.23532	209.3
[M]-	451.23642	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.24315

210.4

[M+Na]+

474.22509

219.6

[M-H]-

450.22859

212.4

[M+NH4]+

469.26969

230.3

[M+K]+

490.19903

212.8

[M+H-H2O]+

434.23313

203.8

[M+HCOO]-

496.23407

212.1

[M+CH3COO]-

510.24972

217.2

[M+Na-2H]-

472.21054

214.1

[M]+

451.23532

209.3

[M]-

451.23642

209.3

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

7-hydroxypaxilline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe