PubChemLite - Cortivazol (C32H38N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C

InChI

InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1

InChIKey

RKHQGWMMUURILY-UHRZLXHJSA-N

Compound name

[2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate

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]+	531.28538	229.2
[M+Na]+	553.26732	238.6
[M+NH4]+	548.31192	239.1
[M+K]+	569.24126	230.6
[M-H]-	529.27082	231.0
[M+Na-2H]-	551.25277	231.1
[M]+	530.27755	231.3
[M]-	530.27865	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.28538

229.2

[M+Na]+

553.26732

238.6

[M+NH4]+

548.31192

239.1

[M+K]+

569.24126

230.6

[M-H]-

529.27082

231.0

[M+Na-2H]-

551.25277

231.1

[M]+

530.27755

231.3

[M]-

530.27865

231.3

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

Cortivazol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe