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

62
Patents

409.29807 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.305346 205.7
[M+Na]+ 432.287288 210.5
[M-H]- 408.290794 210.3
[M+NH4]+ 427.331893 224.6
[M+K]+ 448.261228 202.7
[M+H-H2O]+ 392.295330 197.2
[M+HCOO]- 454.296271 207.4
[M+CH3COO]- 468.311921 211.7
[M+Na-2H]- 430.272736 199.0
[M]+ 409.29752142 196.2
[M]- 409.29861858 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