CID 139595157

(10'z,14'z,16'z)-2-butan-2-yl-22',25'-dihydroxy-12'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',23'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.7.1.14,8.021,25]hexacosa-10,14,16,23-tetraene]-2'-one

Structural Information

Molecular Formula
C49H74O14
SMILES
CCC(C)C1C(C=CC2(O1)CC3CC(O2)C/C=C(\C(C(/C=C\C=C/4\COCC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)/C)C
InChI
InChI=1S/C49H74O14/c1-11-26(2)45-29(5)17-18-48(63-45)23-35-20-34(62-48)16-15-28(4)44(60-41-22-39(55-10)46(32(8)58-41)61-40-21-38(54-9)43(51)31(7)57-40)27(3)13-12-14-33-24-56-25-37-42(50)30(6)19-36(47(52)59-35)49(33,37)53/h12-15,17-19,26-27,29,31-32,34-46,50-51,53H,11,16,20-25H2,1-10H3/b13-12-,28-15-,33-14-
InChIKey
GVWIWZFXCGTSLL-IENHSIGRSA-N
Compound name
(10'Z,14'Z,16'Z)-2-butan-2-yl-22',25'-dihydroxy-12'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',23'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.7.1.14,8.021,25]hexacosa-10,14,16,23-tetraene]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.5079 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.515176 302.6
[M+Na]+ 909.497118 303.9
[M-H]- 885.500624 297.3
[M+NH4]+ 904.541723 302.4
[M+K]+ 925.471058 292.6
[M+H-H2O]+ 869.505160 293.1
[M+HCOO]- 931.506101 303.0
[M+CH3COO]- 945.521751 305.4
[M+Na-2H]- 907.482566 326.2
[M]+ 886.50735142 313.4
[M]- 886.50844858 313.4
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

No patent data available for this compound.