PubChemLite - Nsc668551 (C30H43NO2)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC2=CC=CC=C2O1)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C

InChI

InChI=1S/C30H43NO2/c1-19(8-13-28-31-26-6-4-5-7-27(26)33-28)23-11-12-24-22-10-9-20-18-21(32)14-16-29(20,2)25(22)15-17-30(23,24)3/h4-7,19-25,32H,8-18H2,1-3H3

InChIKey

SYCGKOJMBQFCKM-UHFFFAOYSA-N

Compound name

17-[4-(1,3-benzoxazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-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]+	450.33666	215.5
[M+Na]+	472.31860	218.8
[M-H]-	448.32210	221.1
[M+NH4]+	467.36320	231.9
[M+K]+	488.29254	211.7
[M+H-H2O]+	432.32664	205.7
[M+HCOO]-	494.32758	219.6
[M+CH3COO]-	508.34323	221.0
[M+Na-2H]-	470.30405	209.7
[M]+	449.32883	209.8
[M]-	449.32993	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.33666

215.5

[M+Na]+

472.31860

218.8

[M-H]-

448.32210

221.1

[M+NH4]+

467.36320

231.9

[M+K]+

488.29254

211.7

[M+H-H2O]+

432.32664

205.7

[M+HCOO]-

494.32758

219.6

[M+CH3COO]-

508.34323

221.0

[M+Na-2H]-

470.30405

209.7

[M]+

449.32883

209.8

[M]-

449.32993

209.8

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

Nsc668551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe