CID 197929

Cyclopamine enone

Structural Information

Molecular Formula
C27H39NO2
SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5CC4=C3C)C)C)NC1
InChI
InChI=1S/C27H39NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h12,15,17,20-21,23-25,28H,5-11,13-14H2,1-4H3/t15-,17+,20-,21-,23-,24+,25-,26-,27-/m0/s1
InChIKey
SKWIGGSUCKQTMK-XDDOBYEYSA-N
Compound name
(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

409.29807 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.30535 205.7
[M+Na]+ 432.28729 210.5
[M-H]- 408.29079 210.3
[M+NH4]+ 427.33189 224.6
[M+K]+ 448.26123 202.7
[M+H-H2O]+ 392.29533 197.2
[M+HCOO]- 454.29627 207.4
[M+CH3COO]- 468.31192 211.7
[M+Na-2H]- 430.27274 199.0
[M]+ 409.29752 196.2
[M]- 409.29862 196.2
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