CID 42604055

Nebrosteroid j

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](/C=C/CC(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/C28H44O3/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/h6,8-9,18-19,21-25,29H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
InChIKey
IIRALSJEOPXXRV-KRWXFDRWSA-N
Compound name
methyl (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(E,2R)-6-methylhept-3-en-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 213.0
[M+Na]+ 451.31826 213.6
[M-H]- 427.32176 214.1
[M+NH4]+ 446.36286 230.4
[M+K]+ 467.29220 207.8
[M+H-H2O]+ 411.32630 206.7
[M+HCOO]- 473.32724 216.5
[M+CH3COO]- 487.34289 230.7
[M+Na-2H]- 449.30371 206.1
[M]+ 428.32849 207.0
[M]- 428.32959 207.0
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

No patent data available for this compound.