CID 49767000

Nsc278618

Structural Information

Molecular Formula
C36H58O8
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C([C@@H]3O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChI
InChI=1S/C36H58O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30-32,37,40-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,31+,32-,34-,35-,36-/m1/s1
InChIKey
YECLJVFSJHLBMZ-JNXBQYGZSA-N
Compound name
[(1S,2S,5S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.41315 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42043 237.4
[M+Na]+ 641.40237 240.3
[M-H]- 617.40587 237.5
[M+NH4]+ 636.44697 244.8
[M+K]+ 657.37631 238.6
[M+H-H2O]+ 601.41041 236.8
[M+HCOO]- 663.41135 238.3
[M+CH3COO]- 677.42700 258.5
[M+Na-2H]- 639.38782 233.5
[M]+ 618.41260 246.2
[M]- 618.41370 246.2
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.