CID 38348391

Ns00097088

Structural Information

Molecular Formula
C22H41NO7
SMILES
CCCCCC[C@@H](CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)OC(=O)C)O)O
InChI
InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17-,18-,19-,20+,21+/m0/s1
InChIKey
OOEOVXMORBPOKC-AHNDFMKZSA-N
Compound name
(E,2S,3R,4R,5S,14S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.2883 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.295576 207.0
[M+Na]+ 454.277518 212.9
[M-H]- 430.281024 206.2
[M+NH4]+ 449.322123 208.4
[M+K]+ 470.251458 209.5
[M+H-H2O]+ 414.285560 206.1
[M+HCOO]- 476.286501 197.8
[M+CH3COO]- 490.302151 226.4
[M+Na-2H]- 452.262966 196.2
[M]+ 431.28775142 200.2
[M]- 431.28884858 200.2
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.