CID 5771767

Sn-caldarchaeo-1-phosphoethanolamine

Structural Information

Molecular Formula
C88H178NO9P
SMILES
C[C@H]1CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)COP(=O)(O)OCCN)C)C)C)C)C)C)C)C)CO)C)C
InChI
InChI=1S/C88H178NO9P/c1-71-29-17-33-75(5)41-25-49-83(13)57-62-93-68-87(67-90)95-64-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-63-94-69-88(70-98-99(91,92)97-66-61-89)96-65-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-88,90H,17-70,89H2,1-16H3,(H,91,92)/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87+,88-/m0/s1
InChIKey
ZJNYDPNHEYDDCA-DVAGFCAGSA-N
Compound name
2-aminoethyl [(2S,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58S,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1424.324 Da
Monoisotopic Mass

30.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1425.3313 403.3
[M+Na]+ 1447.3132 405.3
[M-H]- 1423.3167 399.7
[M+NH4]+ 1442.3578 400.1
[M+K]+ 1463.2872 384.6
[M+H-H2O]+ 1407.3213 360.4
[M+HCOO]- 1469.3222 398.4
[M+CH3COO]- 1483.3379 398.1
[M+Na-2H]- 1445.2987 420.9
[M]+ 1424.3235 406.4
[M]- 1424.3245 406.4
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

No patent data available for this compound.