CID 132472321

Rctr2(1-)

Structural Information

Molecular Formula
C27H40N2O7S
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)NCC(=O)O)N)O
InChI
InChI=1S/C27H40N2O7S/c1-2-3-9-14-21(30)15-10-6-4-5-7-12-17-24(23(31)16-11-8-13-18-25(32)33)37-20-22(28)27(36)29-19-26(34)35/h3-12,15,17,21-24,30-31H,2,13-14,16,18-20,28H2,1H3,(H,29,36)(H,32,33)(H,34,35)/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t21-,22-,23+,24-/m0/s1
InChIKey
RJHKUGKYEOVVKD-HTWGBIMLSA-N
Compound name
(4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

536.2556 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.26288 227.7
[M+Na]+ 559.24482 235.0
[M-H]- 535.24832 228.0
[M+NH4]+ 554.28942 228.7
[M+K]+ 575.21876 231.2
[M+H-H2O]+ 519.25286 224.9
[M+HCOO]- 581.25380 217.8
[M+CH3COO]- 595.26945 242.3
[M+Na-2H]- 557.23027 215.2
[M]+ 536.25505 218.3
[M]- 536.25615 218.3
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