CID 171118796

16-carboxy-delta(13)-17,18,19,20-tetranor-n-acetyl-leukotriene e4

Structural Information

Molecular Formula
C21H29NO8S
SMILES
CC(=O)N[C@@H](CS[C@H](/C=C/C=C/C=C\C=CCC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C21H29NO8S/c1-15(23)22-16(21(29)30)14-31-18(17(24)10-9-13-20(27)28)11-7-5-3-2-4-6-8-12-19(25)26/h2-8,11,16-18,24H,9-10,12-14H2,1H3,(H,22,23)(H,25,26)(H,27,28)(H,29,30)/b4-2-,5-3+,8-6?,11-7+/t16-,17-,18+/m0/s1
InChIKey
BPZZKPMTTAQRPN-GNKYHIQVSA-N
Compound name
(5Z,7E,9E,11R,12S)-11-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.16138 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16866 213.0
[M+Na]+ 478.15060 219.4
[M-H]- 454.15410 213.6
[M+NH4]+ 473.19520 216.7
[M+K]+ 494.12454 214.9
[M+H-H2O]+ 438.15864 212.4
[M+HCOO]- 500.15958 207.3
[M+CH3COO]- 514.17523 224.1
[M+Na-2H]- 476.13605 202.5
[M]+ 455.16083 207.7
[M]- 455.16193 207.7
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.