CID 42607379

Isocaldarchaeol

Structural Information

Molecular Formula
C86H172O6
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](CCO[C@@H](COCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C
InChI
InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-56-80(12)48-24-40-72(4)32-20-36-76(8)44-28-52-84(16)60-64-92-86(66-88)68-90-62-58-82(14)50-26-42-74(6)34-18-30-70(2)38-22-46-78(10)54-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85-,86+/m0/s1
InChIKey
KRZOPRPKWLRJOC-VSKUYQNDSA-N
Compound name
[(2S,7R,11R,15S,19S,22S,26S,30R,34R,39R,43R,47R,51S,55S,58S,62S,66R,70R)-39-(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]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1301.3154 Da
Monoisotopic Mass

34.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1302.3227 397.8
[M+Na]+ 1324.3046 399.8
[M-H]- 1300.3081 392.6
[M+NH4]+ 1319.3492 394.5
[M+K]+ 1340.2786 378.8
[M+H-H2O]+ 1284.3127 355.1
[M+HCOO]- 1346.3136 392.9
[M+CH3COO]- 1360.3293 392.7
[M+Na-2H]- 1322.2901 413.9
[M]+ 1301.3149 402.9
[M]- 1301.3159 402.9
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