CID 5283562

74713-60-3

Structural Information

Molecular Formula
C30H59NO3
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1
InChIKey
HXFPPRPLRSPNIB-VARSQMIESA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

160
Patents

481.4495 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.45678 239.4
[M+Na]+ 504.43872 245.8
[M-H]- 480.44222 227.9
[M+NH4]+ 499.48332 236.6
[M+K]+ 520.41266 244.2
[M+H-H2O]+ 464.44676 228.7
[M+HCOO]- 526.44770 239.4
[M+CH3COO]- 540.46335 243.4
[M+Na-2H]- 502.42417 224.6
[M]+ 481.44895 235.1
[M]- 481.45005 235.1
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