CID 6476310

Mc-05658

Structural Information

Molecular Formula
C36H50O11
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4(C(C=C([C@H]5OC)COC(=O)CCC(=O)O)C(=O)O3)O)C)\C)O[C@@H]1C
InChI
InChI=1S/C36H50O11/c1-21-7-6-8-26-20-44-33-32(42-5)25(19-43-31(39)12-11-30(37)38)16-29(36(26,33)41)34(40)45-28-17-27(10-9-22(2)15-21)47-35(18-28)14-13-23(3)24(4)46-35/h6-9,16,21,23-24,27-29,32-33,41H,10-15,17-20H2,1-5H3,(H,37,38)/b7-6+,22-9+,26-8+/t21-,23-,24+,27+,28-,29?,32+,33+,35-,36+/m0/s1
InChIKey
PUFLWTUGPNKNAA-AVIIKICESA-N
Compound name
4-[[(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-21-methoxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.3353 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.34258 253.5
[M+Na]+ 681.32452 253.5
[M-H]- 657.32802 255.8
[M+NH4]+ 676.36912 253.2
[M+K]+ 697.29846 257.5
[M+H-H2O]+ 641.33256 251.4
[M+HCOO]- 703.33350 247.6
[M+CH3COO]- 717.34915 265.5
[M+Na-2H]- 679.30997 247.9
[M]+ 658.33475 253.8
[M]- 658.33585 253.8
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.