CID 10975011

220119-16-4

Structural Information

Molecular Formula
C50H74O14
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5=O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O[C@@H]1C8CCCCC8
InChI
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,21,27,29,31-33,35-41,43-47,52,54H,9-11,14-15,18-20,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,43-,44-,45-,46-,47+,49+,50+/m0/s1
InChIKey
JCXGGTZYZDLMDY-QYEATPFCSA-N
Compound name
(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20S,24S)-6'-cyclohexyl-24-hydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

898.5079 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.51518 308.6
[M+Na]+ 921.49712 309.3
[M-H]- 897.50062 303.4
[M+NH4]+ 916.54172 308.1
[M+K]+ 937.47106 302.7
[M+H-H2O]+ 881.50516 298.1
[M+HCOO]- 943.50610 308.5
[M+CH3COO]- 957.52175 310.7
[M+Na-2H]- 919.48257 327.6
[M]+ 898.50735 315.4
[M]- 898.50845 315.4
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

patents stripe