PubChemLite - Org-20781 (C19H27NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2NC)O)CCC4=CC(=C(C=C34)O)O

InChI

InChI=1S/C19H27NO3/c1-19-6-5-11-12(14(19)9-17(23)18(19)20-2)4-3-10-7-15(21)16(22)8-13(10)11/h7-8,11-12,14,17-18,20-23H,3-6,9H2,1-2H3/t11-,12+,14-,17+,18-,19-/m0/s1

InChIKey

YVBSZXJRJYYVQR-AFKMTKAPSA-N

Compound name

(8R,9S,13S,14S,16R,17R)-13-methyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16-triol

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]+	318.20638	174.2
[M+Na]+	340.18832	180.3
[M-H]-	316.19182	175.8
[M+NH4]+	335.23292	193.8
[M+K]+	356.16226	174.2
[M+H-H2O]+	300.19636	169.1
[M+HCOO]-	362.19730	184.8
[M+CH3COO]-	376.21295	183.1
[M+Na-2H]-	338.17377	175.3
[M]+	317.19855	168.4
[M]-	317.19965	168.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.20638

174.2

[M+Na]+

340.18832

180.3

[M-H]-

316.19182

175.8

[M+NH4]+

335.23292

193.8

[M+K]+

356.16226

174.2

[M+H-H2O]+

300.19636

169.1

[M+HCOO]-

362.19730

184.8

[M+CH3COO]-

376.21295

183.1

[M+Na-2H]-

338.17377

175.3

[M]+

317.19855

168.4

[M]-

317.19965

168.4

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

Org-20781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe