CID 168265115

Wikstromacrin

Structural Information

Molecular Formula
C37H50O9
SMILES
C[C@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)COC(=O)C8=CC=CC=C8
InChI
InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(38)36(41,27(25)37)32(40)34(30(26)43-34)19-42-31(39)24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,25-,26+,27+,28-,29+,30-,32+,33+,34-,35?,36+,37+/m0/s1
InChIKey
LVCUWWNEJYSTOS-BLZWUUDBSA-N
Compound name
[(1R,2R,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15S,25R)-10,11,12-trihydroxy-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.34546 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.35274 218.3
[M+Na]+ 661.33468 220.6
[M-H]- 637.33818 221.1
[M+NH4]+ 656.37928 223.5
[M+K]+ 677.30862 222.5
[M+H-H2O]+ 621.34272 218.0
[M+HCOO]- 683.34366 205.5
[M+CH3COO]- 697.35931 220.0
[M+Na-2H]- 659.32013 216.4
[M]+ 638.34491 219.7
[M]- 638.34601 219.7
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

No patent data available for this compound.