CID 20838922

68906-34-3

Structural Information

Molecular Formula
C34H61NO7
SMILES
CCCCCCCCCCCCCCCCCCN([C@@H](CC(=O)OCC(C)C)C(=O)OCC(C)C)C(=O)/C=C\C(=O)O
InChI
InChI=1S/C34H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35(31(36)22-23-32(37)38)30(34(40)42-27-29(4)5)25-33(39)41-26-28(2)3/h22-23,28-30H,6-21,24-27H2,1-5H3,(H,37,38)/b23-22-/t30-/m0/s1
InChIKey
ALFGMKAIOCZYRR-YXWORILISA-N
Compound name
(Z)-4-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]-octadecylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

595.4448 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.45208 253.4
[M+Na]+ 618.43402 263.4
[M-H]- 594.43752 253.7
[M+NH4]+ 613.47862 267.1
[M+K]+ 634.40796 264.4
[M+H-H2O]+ 578.44206 257.2
[M+HCOO]- 640.44300 246.1
[M+CH3COO]- 654.45865 266.9
[M+Na-2H]- 616.41947 242.0
[M]+ 595.44425 252.7
[M]- 595.44535 252.7
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.