CID 5771745

Caldarchaeol

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](CCOC[C@H](OCC[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)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(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
VMHUDYKDOMRJOK-QUYWEVSVSA-N
Compound name
[(2R,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]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

135
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

literature stripe

Patent stripe

patents stripe