PubChemLite - Org-31710 (C30H39NO2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CC[C@]4([C@]3(C[C@@H](C2=C5C1=CC(=O)CC5)C6=CC=C(C=C6)N(C)C)C)CCCO4

InChI

InChI=1S/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27+,29+,30+/m1/s1

InChIKey

HFDGABTZPISMDD-IEVXGSBISA-N

Compound name

(6R,8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-6,13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-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]+	446.30535	212.4
[M+Na]+	468.28729	216.6
[M-H]-	444.29079	223.4
[M+NH4]+	463.33189	230.7
[M+K]+	484.26123	210.7
[M+H-H2O]+	428.29533	203.2
[M+HCOO]-	490.29627	222.1
[M+CH3COO]-	504.31192	219.8
[M+Na-2H]-	466.27274	207.0
[M]+	445.29752	206.9
[M]-	445.29862	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.30535

212.4

[M+Na]+

468.28729

216.6

[M-H]-

444.29079

223.4

[M+NH4]+

463.33189

230.7

[M+K]+

484.26123

210.7

[M+H-H2O]+

428.29533

203.2

[M+HCOO]-

490.29627

222.1

[M+CH3COO]-

504.31192

219.8

[M+Na-2H]-

466.27274

207.0

[M]+

445.29752

206.9

[M]-

445.29862

206.9

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

Org-31710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe