CID 72292

57716-89-9

Structural Information

Molecular Formula
C37H58O8
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)OC)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChI
InChI=1S/C37H58O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-30(40)44-33-25(3)36(42)28(31-34(5,6)37(31,33)45-26(4)39)21-27(23-38)22-35(43-7)29(36)20-24(2)32(35)41/h20-21,25,28-29,31,33,38,42H,8-19,22-23H2,1-7H3/t25-,28+,29-,31-,33-,35-,36-,37-/m1/s1
InChIKey
VCWNAJUHTLWQQT-XCHBPHIQSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

169
References

14
Patents

630.41315 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.42043 241.2
[M+Na]+ 653.40237 244.7
[M-H]- 629.40587 243.5
[M+NH4]+ 648.44697 249.3
[M+K]+ 669.37631 243.2
[M+H-H2O]+ 613.41041 239.9
[M+HCOO]- 675.41135 244.6
[M+CH3COO]- 689.42700 263.7
[M+Na-2H]- 651.38782 237.3
[M]+ 630.41260 252.5
[M]- 630.41370 252.5
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