CID 113297

Einecs 264-259-3

Structural Information

Molecular Formula
C28H48N2S
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)SC(=N)N)C)C
InChI
InChI=1S/C28H48N2S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H3,29,30)/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey
TVHARYBPHHUEHF-JDTILAPWSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-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]phenanthren-3-yl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

444.35382 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36110 211.0
[M+Na]+ 467.34304 215.1
[M+NH4]+ 462.38764 222.3
[M+K]+ 483.31698 204.1
[M-H]- 443.34654 213.9
[M+Na-2H]- 465.32849 211.6
[M]+ 444.35327 212.8
[M]- 444.35437 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe