PubChemLite - Nsc668549 (C30H43NO3)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC2=CC=CC=C2O1)C3CCC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)C

InChI

InChI=1S/C30H43NO3/c1-18(8-13-28-31-25-6-4-5-7-26(25)34-28)22-11-12-23-21-10-9-19-16-20(32)14-15-29(19,2)24(21)17-27(33)30(22,23)3/h4-7,18-24,27,32-33H,8-17H2,1-3H3

InChIKey

AFMNERAFTAIQRK-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]phenanthrene-3,12-diol

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]+	466.33156	218.0
[M+Na]+	488.31350	221.5
[M-H]-	464.31700	222.7
[M+NH4]+	483.35810	233.3
[M+K]+	504.28744	214.7
[M+H-H2O]+	448.32154	209.3
[M+HCOO]-	510.32248	220.7
[M+CH3COO]-	524.33813	223.1
[M+Na-2H]-	486.29895	212.0
[M]+	465.32373	212.8
[M]-	465.32483	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.33156

218.0

[M+Na]+

488.31350

221.5

[M-H]-

464.31700

222.7

[M+NH4]+

483.35810

233.3

[M+K]+

504.28744

214.7

[M+H-H2O]+

448.32154

209.3

[M+HCOO]-

510.32248

220.7

[M+CH3COO]-

524.33813

223.1

[M+Na-2H]-

486.29895

212.0

[M]+

465.32373

212.8

[M]-

465.32483

212.8

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

Nsc668549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe