CID 137355993

Glasmacinal

Structural Information

Molecular Formula
C37H62N2O10
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OC(=O)C3=CC=CC=C3)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C37H62N2O10/c1-12-28-37(8,45)31(41)25(6)39(11)20-21(2)19-36(7,44)32(23(4)29(40)24(5)33(42)47-28)49-35-30(27(38(9)10)18-22(3)46-35)48-34(43)26-16-14-13-15-17-26/h13-17,21-25,27-32,35,40-41,44-45H,12,18-20H2,1-11H3/t21-,22-,23+,24-,25-,27+,28-,29+,30-,31-,32-,35+,36-,37-/m1/s1
InChIKey
BQSTXYPXJZXZNU-ZEOIZOQSSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

694.4404 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.44768 268.8
[M+Na]+ 717.42962 274.6
[M-H]- 693.43312 265.1
[M+NH4]+ 712.47422 269.2
[M+K]+ 733.40356 253.9
[M+H-H2O]+ 677.43766 261.4
[M+HCOO]- 739.43860 270.5
[M+CH3COO]- 753.45425 279.9
[M+Na-2H]- 715.41507 292.1
[M]+ 694.43985 279.5
[M]- 694.44095 279.5
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

patents stripe