CID 165456

Samandenone

Structural Information

Molecular Formula
C22H33NO2
SMILES
CC(C)[C@H]1C(=O)C=C2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C)C
InChI
InChI=1S/C22H33NO2/c1-12(2)20-17(24)10-16-14-6-5-13-9-19-23-11-18(25-19)22(13,4)15(14)7-8-21(16,20)3/h10,12-15,18-20,23H,5-9,11H2,1-4H3/t13-,14-,15+,18+,19+,20+,21+,22+/m1/s1
InChIKey
YVWOGPJZTKNLJO-BYXPGVIDSA-N
Compound name
(1R,2S,3S,6R,7R,11R,14R,16S)-2,6-dimethyl-7-propan-2-yl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-9-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.25113 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.25841 187.2
[M+Na]+ 366.24035 192.4
[M-H]- 342.24385 188.8
[M+NH4]+ 361.28495 209.1
[M+K]+ 382.21429 186.4
[M+H-H2O]+ 326.24839 180.9
[M+HCOO]- 388.24933 191.1
[M+CH3COO]- 402.26498 194.8
[M+Na-2H]- 364.22580 184.3
[M]+ 343.25058 181.4
[M]- 343.25168 181.4
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.