CID 156581236

Jamaicamide d

Structural Information

Molecular Formula
C27H37BrN2O4
SMILES
C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CCC(=C)CCCC#CBr)/OC
InChI
InChI=1S/C27H37BrN2O4/c1-21(10-6-5-9-18-28)13-14-22(2)11-7-8-12-25(31)29-19-17-24(34-4)20-27(33)30-23(3)15-16-26(30)32/h7,11,15-16,20,22-23H,1,5-6,8,10,12-14,17,19H2,2-4H3,(H,29,31)/b11-7+,24-20+/t22?,23-/m0/s1
InChIKey
YKSUUJPRDUYDEY-AVMNZFJSSA-N
Compound name
(E)-14-bromo-N-[(E)-3-methoxy-5-[(2S)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyl-9-methylidenetetradec-4-en-13-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.19366 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20094 222.4
[M+Na]+ 555.18288 228.4
[M-H]- 531.18638 222.0
[M+NH4]+ 550.22748 230.5
[M+K]+ 571.15682 213.6
[M+H-H2O]+ 515.19092 212.6
[M+HCOO]- 577.19186 232.2
[M+CH3COO]- 591.20751 244.9
[M+Na-2H]- 553.16833 213.2
[M]+ 532.19311 236.0
[M]- 532.19421 236.0
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.