CID 463007

Rd4-2138

Structural Information

Molecular Formula
C38H60O8
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C
InChI
InChI=1S/C38H60O8/c1-9-10-11-12-13-14-15-16-17-18-29(40)46-37-21-25(5)36-20-24(4)33(45-34(43)26(6)23(2)3)38(36,44)31(41)27(22-39)19-28(32(36)42)30(37)35(37,7)8/h19-20,23,25-26,28,30-31,33,39,41,44H,9-18,21-22H2,1-8H3/t25-,26?,28+,30-,31-,33+,36+,37+,38+/m1/s1
InChIKey
HAZRIGCVIAWJTI-YKEFVAIKSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

644.42883 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.43611 232.2
[M+Na]+ 667.41805 235.9
[M-H]- 643.42155 235.0
[M+NH4]+ 662.46265 238.9
[M+K]+ 683.39199 234.3
[M+H-H2O]+ 627.42609 232.7
[M+HCOO]- 689.42703 233.3
[M+CH3COO]- 703.44268 262.6
[M+Na-2H]- 665.40350 227.2
[M]+ 644.42828 239.1
[M]- 644.42938 239.1
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.