CID 5462331

Lmpk04000011

Structural Information

Molecular Formula
C37H65NO14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@H]2[C@@H](COC3(O2)C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C(=O)O1)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33?,34-,35-,36-,37?/m1/s1
InChIKey
PRUSTPADOGZAML-PWCWPZNUSA-N
Compound name
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.4405 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.44778 263.4
[M+Na]+ 770.42972 265.1
[M-H]- 746.43322 258.8
[M+NH4]+ 765.47432 263.0
[M+K]+ 786.40366 250.4
[M+H-H2O]+ 730.43776 254.0
[M+HCOO]- 792.43870 264.5
[M+CH3COO]- 806.45435 267.9
[M+Na-2H]- 768.41517 292.1
[M]+ 747.43995 267.7
[M]- 747.44105 267.7
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.