CID 5771768

Sn-caldito-1-phosphoethanolamine

Structural Information

Molecular Formula
C94H190NO15P
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)C(C(CO)(C(C(C(CO)O)O)O)O)O)C)C)C)C)C)C)C)C)COP(=O)(O)OCCN)C)C
InChI
InChI=1S/C94H190NO15P/c1-72-29-17-33-76(5)41-25-49-84(13)57-62-105-68-88(69-110-111(103,104)109-66-61-95)107-64-59-86(15)51-27-43-78(7)35-19-31-74(3)39-23-47-82(11)55-53-81(10)46-22-38-73(2)30-18-34-77(6)42-26-50-85(14)58-63-106-70-90(92(100)94(102,71-97)93(101)91(99)89(98)67-96)108-65-60-87(16)52-28-44-79(8)36-20-32-75(4)40-24-48-83(12)56-54-80(9)45-21-37-72/h72-93,96-102H,17-71,95H2,1-16H3,(H,103,104)/t72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86+,87+,88-,89?,90-,91?,92?,93?,94?/m0/s1
InChIKey
ZRYNJPRVBZUGKC-ZMTQASRWSA-N
Compound name
2-aminoethyl [(2S,7R,11R,15S,19S,22S,26S,30R,34R,38S,43R,47R,51S,55S,58S,62S,66R,70R)-38-[1,2,3,4,5,6-hexahydroxy-2-(hydroxymethyl)hexyl]-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

1604.3873 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1605.3946 386.8
[M+Na]+ 1627.3765 387.7
[M-H]- 1603.3800 386.8
[M+NH4]+ 1622.4211 384.5
[M+K]+ 1643.3505 368.7
[M+H-H2O]+ 1587.3846 343.6
[M+HCOO]- 1649.3855 382.9
[M+CH3COO]- 1663.4012 382.9
[M+Na-2H]- 1625.3620 411.8
[M]+ 1604.3868 391.7
[M]- 1604.3878 391.7
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

No patent data available for this compound.