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]+ 938.510776 284.5
[M+Na]+ 960.492718 289.2
[M-H]- 936.496224 281.8
[M+NH4]+ 955.537323 284.6
[M+K]+ 976.466658 273.1
[M+H-H2O]+ 920.500760 258.1
[M+HCOO]- 982.501701 285.3
[M+CH3COO]- 996.517351 288.1
[M+Na-2H]- 958.478166 309.2
[M]+ 937.50295142 294.2
[M]- 937.50404858 294.2
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.