CID 42608354

Calicogorgin a

Structural Information

Molecular Formula
C23H41NO3
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)[C@H](CO)NC)C)C
InChI
InChI=1S/C23H41NO3/c1-5-14-22-18(2)19(3)23(27-22)16-13-11-9-7-6-8-10-12-15-21(26)20(17-25)24-4/h20,24-25H,5-17H2,1-4H3/t20-/m0/s1
InChIKey
XCZMLTPOPVHWAU-FQEVSTJZSA-N
Compound name
(2S)-13-(3,4-dimethyl-5-propylfuran-2-yl)-1-hydroxy-2-(methylamino)tridecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.30865 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.31593 204.5
[M+Na]+ 402.29787 206.7
[M-H]- 378.30137 205.7
[M+NH4]+ 397.34247 216.3
[M+K]+ 418.27181 203.5
[M+H-H2O]+ 362.30591 196.9
[M+HCOO]- 424.30685 222.3
[M+CH3COO]- 438.32250 226.1
[M+Na-2H]- 400.28332 199.2
[M]+ 379.30810 211.5
[M]- 379.30920 211.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.