CID 42607381

Calditoglycerocaldachaeol

Structural Information

Molecular Formula
C92H182O11
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@@H]2C([C@H]([C@@H](C2(CO)O)O)O)O)C)C)C)C)C)C)C)C)CO)C)C
InChI
InChI=1S/C92H182O11/c1-70-29-17-33-74(5)41-25-49-82(13)57-61-99-66-86(65-93)101-63-59-84(15)51-27-43-76(7)35-19-31-72(3)39-23-47-80(11)55-53-79(10)46-22-38-71(2)30-18-34-75(6)42-26-50-83(14)58-62-100-67-87(68-103-91-89(96)88(95)90(97)92(91,98)69-94)102-64-60-85(16)52-28-44-77(8)36-20-32-73(4)40-24-48-81(12)56-54-78(9)45-21-37-70/h70-91,93-98H,17-69H2,1-16H3/t70-,71-,72-,73-,74+,75+,76+,77+,78-,79-,80-,81-,82+,83+,84+,85+,86+,87-,88+,89?,90-,91+,92?/m0/s1
InChIKey
IJPWROQOANOMJA-YXOGYJPTSA-N
Compound name
(2S,3R,5R)-1-(hydroxymethyl)-5-[[(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]methoxy]cyclopentane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1463.3682 Da
Monoisotopic Mass

31.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1464.3755 381.1
[M+Na]+ 1486.3574 384.2
[M-H]- 1462.3609 378.1
[M+NH4]+ 1481.4020 378.8
[M+K]+ 1502.3314 366.1
[M+H-H2O]+ 1446.3655 340.0
[M+HCOO]- 1508.3664 377.5
[M+CH3COO]- 1522.3821 377.7
[M+Na-2H]- 1484.3429 400.3
[M]+ 1463.3677 385.7
[M]- 1463.3687 385.7
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.