CID 6481423

Schembl21970489

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)CCCCC)C)C
InChI
InChI=1S/C38H60O8/c1-7-9-11-12-13-14-15-16-18-20-30(41)46-37-23-26(4)36-22-25(3)34(45-29(40)19-17-10-8-2)38(36,44)32(42)27(24-39)21-28(33(36)43)31(37)35(37,5)6/h21-22,26,28,31-32,34,39,42,44H,7-20,23-24H2,1-6H3/t26-,28+,31-,32-,34+,36+,37+,38+/m1/s1
InChIKey
RCPYGZKACNJKAW-SZZXJEGWSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12S,14R)-4-hexanoyloxy-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

0
References

3
Patents

644.42883 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.43611 235.7
[M+Na]+ 667.41805 239.7
[M-H]- 643.42155 238.4
[M+NH4]+ 662.46265 242.3
[M+K]+ 683.39199 236.7
[M+H-H2O]+ 627.42609 235.1
[M+HCOO]- 689.42703 238.0
[M+CH3COO]- 703.44268 261.3
[M+Na-2H]- 665.40350 231.7
[M]+ 644.42828 243.2
[M]- 644.42938 243.2
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.