PubChemLite - Schembl10453406 (C29H37NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(/C=C/CO)O)C5=CC=C(C=C5)N(C)C

InChI

InChI=1S/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4+/t24-,25+,26-,28-,29-/m0/s1

InChIKey

RCOWGILQXUPXEW-CEBPFEQASA-N

Compound name

(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-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]+	448.28462	211.7
[M+Na]+	470.26656	215.6
[M-H]-	446.27006	217.4
[M+NH4]+	465.31116	228.1
[M+K]+	486.24050	208.5
[M+H-H2O]+	430.27460	203.0
[M+HCOO]-	492.27554	220.8
[M+CH3COO]-	506.29119	218.0
[M+Na-2H]-	468.25201	209.0
[M]+	447.27679	206.6
[M]-	447.27789	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.28462

211.7

[M+Na]+

470.26656

215.6

[M-H]-

446.27006

217.4

[M+NH4]+

465.31116

228.1

[M+K]+

486.24050

208.5

[M+H-H2O]+

430.27460

203.0

[M+HCOO]-

492.27554

220.8

[M+CH3COO]-

506.29119

218.0

[M+Na-2H]-

468.25201

209.0

[M]+

447.27679

206.6

[M]-

447.27789

206.6

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

Schembl10453406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe