CID 102515167

Avenastenone

Structural Information

Molecular Formula
C29H46O
SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)\C(C)C
InChI
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,25-,26+,27+,28+,29-/m1/s1
InChIKey
XHRPJMCAEXVFFM-KADTVRCUSA-N
Compound name
(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

410.35486 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 210.8
[M+Na]+ 433.34408 211.6
[M-H]- 409.34758 213.1
[M+NH4]+ 428.38868 229.7
[M+K]+ 449.31802 204.8
[M+H-H2O]+ 393.35212 203.8
[M+HCOO]- 455.35306 215.2
[M+CH3COO]- 469.36871 232.3
[M+Na-2H]- 431.32953 203.0
[M]+ 410.35431 203.8
[M]- 410.35541 203.8
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

No patent data available for this compound.