CID 155293397

Ns00067120

Structural Information

Molecular Formula
C48H74O15
SMILES
CCC(C)C1C(C=C[C@@]2(O1)CC3CC(O2)C/C=C(\C(C(C=CC=C([C@]4(C(CC(C(C4O)O)C)C(=O)O3)O)C=O)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)/C)C
InChI
InChI=1S/C48H74O15/c1-11-25(2)43-28(5)17-18-47(63-43)23-34-20-33(62-47)16-15-27(4)42(26(3)13-12-14-32(24-49)48(54)35(46(53)59-34)19-29(6)40(50)45(48)52)60-39-22-37(56-10)44(31(8)58-39)61-38-21-36(55-9)41(51)30(7)57-38/h12-15,17-18,24-26,28-31,33-45,50-52,54H,11,16,19-23H2,1-10H3/b13-12?,27-15-,32-14?/t25?,26?,28?,29?,30?,31?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,47-,48-/m1/s1
InChIKey
TZXHVLNPJOSTIO-VWECHTECSA-N
Compound name
(9S,16Z,21S)-2'-butan-2-yl-7,8,9-trihydroxy-15-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3',6,14,16-tetramethyl-3-oxospiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,6'-2,3-dihydropyran]-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

890.50275 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.510026 302.7
[M+Na]+ 913.491968 304.8
[M-H]- 889.495474 297.9
[M+NH4]+ 908.536573 302.4
[M+K]+ 929.465908 290.9
[M+H-H2O]+ 873.500010 290.8
[M+HCOO]- 935.500951 303.0
[M+CH3COO]- 949.516601 305.5
[M+Na-2H]- 911.477416 326.8
[M]+ 890.50220142 311.4
[M]- 890.50329858 311.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.