CID 165454

Samandaridin

Structural Information

Molecular Formula
C21H31NO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]4[C@@H]2CC(=O)O4)CC[C@H]5[C@@]3([C@H]6CN[C@@H](C5)O6)C
InChI
InChI=1S/C21H31NO3/c1-20-6-5-13-12(14(20)8-16-15(20)9-19(23)24-16)4-3-11-7-18-22-10-17(25-18)21(11,13)2/h11-18,22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18-,20+,21+/m1/s1
InChIKey
GUSZSGSYIVZEDM-ACYPXLHBSA-N
Compound name
(1S,2S,3S,6S,7R,11S,13S,14S,17R,19R)-2,6-dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.02,17.03,14.06,13.07,11]docosan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

345.2304 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.23768 186.8
[M+Na]+ 368.21962 193.1
[M+NH4]+ 363.26422 199.3
[M+K]+ 384.19356 189.1
[M-H]- 344.22312 189.6
[M+Na-2H]- 366.20507 181.7
[M]+ 345.22985 188.6
[M]- 345.23095 188.6
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