CID 9833382

1314876-23-7

Structural Information

Molecular Formula
C55H87NO22
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N(C)C[C@@]4([C@H]([C@@H]([C@@H](CO4)O)O)O)O)O
InChI
InChI=1S/C55H87NO22/c1-31-19-17-15-13-11-9-7-8-10-12-14-16-18-20-38(77-53-50(68)46(48(66)34(4)76-53)56(5)30-55(72)51(69)49(67)42(63)29-74-55)26-43-45(52(70)73-6)41(62)28-54(71,78-43)27-37(59)24-40(61)39(60)22-21-35(57)23-36(58)25-44(64)75-33(3)32(2)47(31)65/h7-20,31-43,45-51,53,57-63,65-69,71-72H,21-30H2,1-6H3/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42+,43-,45+,46-,47+,48+,49+,50-,51-,53-,54+,55+/m0/s1
InChIKey
YTNDZPWJWHXCJL-DMJFHGPESA-N
Compound name
methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[methyl-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1113.572 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.579276 307.4
[M+Na]+ 1136.561218 310.9
[M-H]- 1112.564724 306.3
[M+NH4]+ 1131.605823 307.5
[M+K]+ 1152.535158 295.6
[M+H-H2O]+ 1096.569260 284.0
[M+HCOO]- 1158.570201 307.7
[M+CH3COO]- 1172.585851 309.9
[M+Na-2H]- 1134.546666 335.1
[M]+ 1113.57145142 316.0
[M]- 1113.57254858 316.0
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.