CID 163109197

Refchem:917669

Structural Information

Molecular Formula
C44H66O16
SMILES
C[C@H]([C@H]1CC2C/C(=C\C(=O)OC)/[C@@H](C(O2)C(/C=C/[C@H]3C/C(=C\C(=O)OC)/C[C@H](O3)C[C@]4(C([C@H](C[C@H](O4)C[C@H](CC(=O)O1)O)OC(=O)CC(C)C)(C)C)O)(C)C)OC(=O)C)O
InChI
InChI=1S/C44H66O16/c1-24(2)13-38(50)59-35-22-32-19-29(47)20-39(51)58-34(25(3)45)21-31-17-28(18-37(49)54-10)40(55-26(4)46)41(57-31)42(5,6)12-11-30-14-27(16-36(48)53-9)15-33(56-30)23-44(52,60-32)43(35,7)8/h11-12,16,18,24-25,29-35,40-41,45,47,52H,13-15,17,19-23H2,1-10H3/b12-11+,27-16+,28-18+/t25-,29-,30+,31?,32-,33+,34-,35+,40+,41?,44+/m1/s1
InChIKey
GZJJZZSOFHHQPX-DBESYMEBSA-N
Compound name
[(1S,3S,5Z,7R,8E,12S,13E,17R,21R,23R,25S)-12-acetyloxy-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

850.43506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.44234 279.9
[M+Na]+ 873.42428 278.4
[M-H]- 849.42778 277.9
[M+NH4]+ 868.46888 279.0
[M+K]+ 889.39822 263.1
[M+H-H2O]+ 833.43232 264.0
[M+HCOO]- 895.43326 280.1
[M+CH3COO]- 909.44891 283.1
[M+Na-2H]- 871.40973 302.4
[M]+ 850.43451 289.5
[M]- 850.43561 289.5
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.