CID 23639405

195193-90-9

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)CC(=O)[C@H]([C@@H]([C@@H](CO)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(77-54-52(71)47(49(68)34(4)76-54)56(5)29-42(64)50(69)51(70)43(65)30-57)26-44-46(53(72)74-6)41(63)28-55(73,78-44)27-37(60)24-40(62)39(61)22-21-35(58)23-36(59)25-45(66)75-33(3)32(2)48(31)67/h7-20,31-41,43-44,46-52,54,57-63,65,67-71,73H,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-,43+,44-,46+,47-,48+,49+,50+,51+,52-,54-,55+/m0/s1
InChIKey
WEYVNDHSZPZJJY-SENYUQLESA-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-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]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

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.579276 310.4
[M+Na]+ 1136.561218 312.0
[M-H]- 1112.564724 312.0
[M+NH4]+ 1131.605823 310.5
[M+K]+ 1152.535158 296.8
[M+H-H2O]+ 1096.569260 282.5
[M+HCOO]- 1158.570201 310.6
[M+CH3COO]- 1172.585851 312.6
[M+Na-2H]- 1134.546666 338.4
[M]+ 1113.57145142 322.5
[M]- 1113.57254858 322.5
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.