CID 126069

Ns00122640

Structural Information

Molecular Formula
C29H49NO5
SMILES
CCCCCCC1C(OC1=O)C[C@H](CC=CCC=CCCCCC)OC(=O)[C@H](C(C)CC)NC=O
InChI
InChI=1S/C29H49NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h13-14,16-17,22-27H,5-12,15,18-21H2,1-4H3,(H,30,31)/t23?,24-,25?,26?,27-/m0/s1
InChIKey
JRUFOFIHYXDKPU-HXKXOFTMSA-N
Compound name
[(2S)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.36108 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.368356 238.5
[M+Na]+ 514.350298 234.6
[M-H]- 490.353804 223.8
[M+NH4]+ 509.394903 233.3
[M+K]+ 530.324238 234.7
[M+H-H2O]+ 474.358340 223.4
[M+HCOO]- 536.359281 237.7
[M+CH3COO]- 550.374931 249.5
[M+Na-2H]- 512.335746 227.7
[M]+ 491.36053142 225.8
[M]- 491.36162858 225.8
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.