CID 56961959

Cui5u85xro

Structural Information

Molecular Formula
C30H56N2O9
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C30H56N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-22,24-26,28,34-35,37-38H,12-15H2,1-11H3/t16-,17-,18+,19-,20-,21+,22-,24-,25-,26-,28+,29-,30-/m1/s1
InChIKey
COTOGBTXXUSZQC-MLRNSKQWSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

588.39856 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.40584 239.4
[M+Na]+ 611.38778 243.1
[M-H]- 587.39128 240.7
[M+NH4]+ 606.43238 239.4
[M+K]+ 627.36172 245.5
[M+H-H2O]+ 571.39582 238.9
[M+HCOO]- 633.39676 239.7
[M+CH3COO]- 647.41241 261.1
[M+Na-2H]- 609.37323 228.8
[M]+ 588.39801 237.9
[M]- 588.39911 237.9
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

patents stripe