CID 60201959

Palmyrolide a

Structural Information

Molecular Formula
C20H35NO3
SMILES
C[C@@H]1CCCC(=O)N(/C=C/CC[C@H](C(=O)O[C@H](C1)C(C)(C)C)C)C
InChI
InChI=1S/C20H35NO3/c1-15-10-9-12-18(22)21(6)13-8-7-11-16(2)19(23)24-17(14-15)20(3,4)5/h8,13,15-17H,7,9-12,14H2,1-6H3/b13-8+/t15-,16-,17-/m1/s1
InChIKey
WRIPSIKIDAUKBP-CJRSWYJFSA-N
Compound name
(3R,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

337.2617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.26898 181.0
[M+Na]+ 360.25092 185.8
[M-H]- 336.25442 182.3
[M+NH4]+ 355.29552 190.1
[M+K]+ 376.22486 185.0
[M+H-H2O]+ 320.25896 178.2
[M+HCOO]- 382.25990 192.4
[M+CH3COO]- 396.27555 206.9
[M+Na-2H]- 358.23637 178.6
[M]+ 337.26115 175.7
[M]- 337.26225 175.7
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

patents stripe