CID 132472322

Rctr3(1-)

Structural Information

Molecular Formula
C25H37NO6S
SMILES
CC/C=C\C[C@@H](/C=C/C=C\C=CC=C[C@@H]([C@@H](C/C=C\CCC(=O)O)O)SC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t20-,21-,22+,23-/m0/s1
InChIKey
XNFVDGDQGGSJGD-JBUAYWKOSA-N
Compound name
(4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

479.23416 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.24144 218.5
[M+Na]+ 502.22338 227.7
[M+NH4]+ 497.26798 220.9
[M+K]+ 518.19732 222.4
[M-H]- 478.22688 218.8
[M+Na-2H]- 500.20883 225.0
[M]+ 479.23361 219.7
[M]- 479.23471 219.7
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