CID 86577341

Erythro-n-dodecanoyl-docosasphinga-(4e,8e)-dienine

Structural Information

Molecular Formula
C34H65NO3
SMILES
CCCCCCCCCCCCC/C=C/CC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-21-12-10-8-6-4-2/h20,22,27,29,32-33,36-37H,3-19,21,23-26,28,30-31H2,1-2H3,(H,35,38)/b22-20+,29-27+/t32-,33+/m0/s1
InChIKey
UJRYWTLTIVBMHF-AWPLBIIYSA-N
Compound name
N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.49646 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.50374 250.5
[M+Na]+ 558.48568 256.9
[M-H]- 534.48918 238.4
[M+NH4]+ 553.53028 248.0
[M+K]+ 574.45962 256.4
[M+H-H2O]+ 518.49372 248.2
[M+HCOO]- 580.49466 249.9
[M+CH3COO]- 594.51031 253.5
[M+Na-2H]- 556.47113 234.5
[M]+ 535.49591 245.8
[M]- 535.49701 245.8
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.