PubChemLite - Scintadren (C28H48OSe)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3CC[C@@H](C4)O)C[75Se]C)C

InChI

InChI=1S/C28H48OSe/c1-18(2)7-6-8-19(3)26-11-12-27-25-15-20(17-30-5)24-16-21(29)9-10-22(24)23(25)13-14-28(26,27)4/h18-21,23,25-27,29H,6-17H2,1-5H3/t19-,20+,21+,23-,25-,26-,27+,28-/m1/s1/i30-4

InChIKey

AEVGUKVBCBHBNF-MJMUOCKJSA-N

Compound name

(3S,6R,8S,9S,13R,14S,17R)-13-methyl-6-(methyl(75Se)selanylmethyl)-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	476.30031	220.6
[M+Na]+	498.28225	227.6
[M+NH4]+	493.32685	230.7
[M+K]+	514.25619	218.3
[M-H]-	474.28575	223.1
[M+Na-2H]-	496.26770	218.1
[M]+	475.29248	222.3
[M]-	475.29358	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.30031

220.6

[M+Na]+

498.28225

227.6

[M+NH4]+

493.32685

230.7

[M+K]+

514.25619

218.3

[M-H]-

474.28575

223.1

[M+Na-2H]-

496.26770

218.1

[M]+

475.29248

222.3

[M]-

475.29358

222.3

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

Scintadren

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe