CID 59037908

111247-94-0

Structural Information

Molecular Formula
C29H56N2O9
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](NC[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)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C29H56N2O9/c1-11-21-29(8,37)24(34)19(6)30-14-15(2)13-28(7,36)25(17(4)22(32)18(5)26(35)39-21)40-27-23(33)20(31(9)10)12-16(3)38-27/h15-25,27,30,32-34,36-37H,11-14H2,1-10H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,24-,25-,27+,28-,29-/m1/s1
InChIKey
LOMZTTMTKSVHAG-NHUOXGILSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

576.39856 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.40584 241.8
[M+Na]+ 599.38778 244.0
[M-H]- 575.39128 240.4
[M+NH4]+ 594.43238 240.8
[M+K]+ 615.36172 245.7
[M+H-H2O]+ 559.39582 241.4
[M+HCOO]- 621.39676 239.2
[M+CH3COO]- 635.41241 253.9
[M+Na-2H]- 597.37323 230.9
[M]+ 576.39801 236.9
[M]- 576.39911 236.9
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