CID 139585655

Caylobolide b

Structural Information

Molecular Formula
C42H80O11
SMILES
CCCCC(C)C1CC(CCC[C@@H](C[C@H](C[C@H](CCCC(CCCC(CCCC(CCC[C@H](C[C@H](CCCC(=CC(=O)O1)C)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H80O11/c1-4-5-13-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-19-34(45)17-8-15-32(43)14-7-16-33(44)18-9-21-36(47)26-35(46)20-6-12-30(2)25-42(52)53-41/h25,31-41,43-51H,4-24,26-29H2,1-3H3/t31?,32?,33?,34?,35-,36+,37-,38-,39?,40-,41?/m0/s1
InChIKey
XCMPEWXFVPCAPO-FJSLAZIDSA-N
Compound name
(8S,10R,26S,28S,30S)-36-hexan-2-yl-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.57007 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.57735 279.0
[M+Na]+ 783.55929 282.0
[M-H]- 759.56279 272.5
[M+NH4]+ 778.60389 276.8
[M+K]+ 799.53323 266.4
[M+H-H2O]+ 743.56733 245.5
[M+HCOO]- 805.56827 277.8
[M+CH3COO]- 819.58392 260.8
[M+Na-2H]- 781.54474 297.0
[M]+ 760.56952 279.6
[M]- 760.57062 279.6
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

No patent data available for this compound.