CID 11973051

Glcbeta1-6glcbeta-caldarchaeol

Structural Information

Molecular Formula
C98H192O16
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]2[C@H](C([C@@H](C(O2)CO[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)O)O)O)C)C)C)C)C)C)C)C)CO)C)C
InChI
InChI=1S/C98H192O16/c1-71-29-17-33-75(5)41-25-49-83(13)57-61-107-67-87(65-99)109-63-59-85(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)58-62-108-68-88(69-111-97-96(106)94(104)92(102)90(114-97)70-112-98-95(105)93(103)91(101)89(66-100)113-98)110-64-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-106H,17-70H2,1-16H3/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87+,88-,89?,90?,91+,92+,93?,94?,95-,96-,97+,98+/m0/s1
InChIKey
CRTNZTPGZOLYIO-HRTFLUJMSA-N
Compound name
(3S,5S,6R)-2-(hydroxymethyl)-6-[[(3S,5S,6R)-3,4,5-trihydroxy-6-[[(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]oxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1625.421 Da
Monoisotopic Mass

30.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1626.4283 387.2
[M+Na]+ 1648.4102 388.6
[M-H]- 1624.4137 382.7
[M+NH4]+ 1643.4548 384.6
[M+K]+ 1664.3842 371.4
[M+H-H2O]+ 1608.4183 352.2
[M+HCOO]- 1670.4192 383.1
[M+CH3COO]- 1684.4349 383.0
[M+Na-2H]- 1646.3957 411.6
[M]+ 1625.4205 392.4
[M]- 1625.4215 392.4
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.