CID 129735008

Sinunase

Structural Information

Molecular Formula
C48H75NO17
SMILES
C[C@@H]1[C@@H](C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@]2([C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)OC1C)O)O)O)O)O)O)O)C(=O)O)C)OC3C(C(C(C(O3)C)O)N)O)C)O
InChI
InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-46-44(59)41(49)43(58)31(4)64-46)26-47(5)40(45(60)61)38(55)27-48(62,66-47)25-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-39(56)63-30(3)29(2)42(28)57/h6-19,28-38,40-44,46,50-55,57-59,62H,20-27,49H2,1-5H3,(H,60,61)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28?,29-,30?,31?,32+,33+,34-,35-,36+,37+,38-,40-,41?,42+,43?,44?,46?,47-,48+/m0/s1
InChIKey
FNYWICCLJDVENO-MUSCNUGQSA-N
Compound name
(1R,3S,5R,6R,9R,11R,16R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18,35-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

937.5035 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.51078 302.4
[M+Na]+ 960.49272 302.1
[M+NH4]+ 955.53732 302.8
[M+K]+ 976.46666 306.0
[M-H]- 936.49622 296.8
[M+Na-2H]- 958.47817 319.8
[M]+ 937.50295 301.7
[M]- 937.50405 301.7
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.