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]+ 899.515176 308.6
[M+Na]+ 921.497118 309.3
[M-H]- 897.500624 303.4
[M+NH4]+ 916.541723 308.1
[M+K]+ 937.471058 302.7
[M+H-H2O]+ 881.505160 298.1
[M+HCOO]- 943.506101 308.5
[M+CH3COO]- 957.521751 310.7
[M+Na-2H]- 919.482566 327.6
[M]+ 898.50735142 315.4
[M]- 898.50844858 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