516-91-6 (C27H45Br)

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)Br)C)C

InChI

InChI=1S/C27H45Br/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

WDRGNJZPWVRVSN-DPAQBDIFSA-N

Compound name

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

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]+	449.277726	219.1
[M+Na]+	471.259668	223.5
[M-H]-	447.263174	224.1
[M+NH4]+	466.304273	240.1
[M+K]+	487.233608	209.9
[M+H-H2O]+	431.267710	218.4
[M+HCOO]-	493.268651	223.1
[M+CH3COO]-	507.284301	232.3
[M+Na-2H]-	469.245116	213.5
[M]+	448.26990142	230.9
[M]-	448.27099858	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.277726

219.1

[M+Na]+

471.259668

223.5

[M-H]-

447.263174

224.1

[M+NH4]+

466.304273

240.1

[M+K]+

487.233608

209.9

[M+H-H2O]+

431.267710

218.4

[M+HCOO]-

493.268651

223.1

[M+CH3COO]-

507.284301

232.3

[M+Na-2H]-

469.245116

213.5

[M]+

448.26990142

230.9

[M]-

448.27099858

230.9

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

516-91-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe