CID 122368873

Mctr3(1-)

Structural Information

Molecular Formula
C25H37NO5S
SMILES
CC/C=C\C/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1
InChIKey
GIIVKOKEBBFSDI-AIYHDIOKSA-N
Compound name
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-amino-2-carboxyethyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

463.23926 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.24654 218.0
[M+Na]+ 486.22848 227.5
[M+NH4]+ 481.27308 219.8
[M+K]+ 502.20242 221.8
[M-H]- 462.23198 216.4
[M+Na-2H]- 484.21393 224.1
[M]+ 463.23871 218.7
[M]- 463.23981 218.7
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

patents stripe