CID 70698355

Archaetidylserine

Structural Information

Molecular Formula
C46H78NO8P
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
InChI
InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1
InChIKey
UPNGZNGTSDAVMT-JAQDALRISA-N
Compound name
(2S)-2-amino-3-[[(2S)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

51
Patents

803.5465 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.55378 272.5
[M+Na]+ 826.53572 280.9
[M-H]- 802.53922 277.1
[M+NH4]+ 821.58032 289.1
[M+K]+ 842.50966 286.7
[M+H-H2O]+ 786.54376 265.9
[M+HCOO]- 848.54470 254.6
[M+CH3COO]- 862.56035 298.4
[M+Na-2H]- 824.52117 257.7
[M]+ 803.54595 270.6
[M]- 803.54705 270.6
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