PubChemLite - Nebrosteroid k (C28H46O3)

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]2CC=C4[C@@]3(CC[C@@H](C4)O)C(=O)OC)C

InChI

InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1

InChIKey

RJUFSIGCWNUVCK-ROUDTPAMSA-N

Compound name

methyl (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

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]+	431.35198	214.2
[M+Na]+	453.33392	214.4
[M-H]-	429.33742	215.2
[M+NH4]+	448.37852	231.5
[M+K]+	469.30786	209.2
[M+H-H2O]+	413.34196	207.8
[M+HCOO]-	475.34290	217.5
[M+CH3COO]-	489.35855	232.0
[M+Na-2H]-	451.31937	207.3
[M]+	430.34415	209.0
[M]-	430.34525	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.35198

214.2

[M+Na]+

453.33392

214.4

[M-H]-

429.33742

215.2

[M+NH4]+

448.37852

231.5

[M+K]+

469.30786

209.2

[M+H-H2O]+

413.34196

207.8

[M+HCOO]-

475.34290

217.5

[M+CH3COO]-

489.35855

232.0

[M+Na-2H]-

451.31937

207.3

[M]+

430.34415

209.0

[M]-

430.34525

209.0

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

Nebrosteroid k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe