CID 52928033

Pi(20:3(8z,11z,14z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C49H81O13P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,30,32,41,44-49,52-56H,3-10,15-16,21-22,27-29,31,33-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-,44?,45-,46?,47?,48?,49?/m1/s1
InChIKey
ZYBHWSILGVOLQK-NLPMJOTPSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

908.5415 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.54878 302.6
[M+Na]+ 931.53072 299.5
[M-H]- 907.53422 297.3
[M+NH4]+ 926.57532 303.8
[M+K]+ 947.50466 302.5
[M+H-H2O]+ 891.53876 288.5
[M+HCOO]- 953.53970 304.2
[M+CH3COO]- 967.55535 304.0
[M+Na-2H]- 929.51617 276.2
[M]+ 908.54095 299.1
[M]- 908.54205 299.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe