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]+ 891.51003 302.7
[M+Na]+ 913.49197 304.8
[M-H]- 889.49547 297.9
[M+NH4]+ 908.53657 302.4
[M+K]+ 929.46591 290.9
[M+H-H2O]+ 873.50001 290.8
[M+HCOO]- 935.50095 303.0
[M+CH3COO]- 949.51660 305.5
[M+Na-2H]- 911.47742 326.8
[M]+ 890.50220 311.4
[M]- 890.50330 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.