CID 170455810

(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-trihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-6-oxido-1-oxa-6-azoniacyclopentadecan-15-one

Structural Information

Molecular Formula
C38H72N2O13
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@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)(C)[O-])C)O)(C)O
InChI
InChI=1S/C38H72N2O13/c1-15-27-38(10,46)31(42)24(6)40(13,47)19-20(2)17-36(8,45)33(53-35-29(41)26(39(11)12)16-21(3)49-35)22(4)30(23(5)34(44)51-27)52-28-18-37(9,48-14)32(43)25(7)50-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-,40?/m1/s1
InChIKey
TXBOJVXGRMJUST-WFMGFHLUSA-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-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-6-oxido-1-oxa-6-azoniacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.5034 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.510676 255.3
[M+Na]+ 787.492618 260.7
[M-H]- 763.496124 252.6
[M+NH4]+ 782.537223 256.8
[M+K]+ 803.466558 240.7
[M+H-H2O]+ 747.500660 242.3
[M+HCOO]- 809.501601 258.4
[M+CH3COO]- 823.517251 280.9
[M+Na-2H]- 785.478066 289.7
[M]+ 764.50285142 271.4
[M]- 764.50394858 271.4
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.