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

literature stripe

Patent stripe

patents stripe