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

literature stripe

Patent stripe

patents stripe