CID 170456329

(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-5-(hydroxymethyl)-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-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)CO)O)(C)O
InChI
InChI=1S/C38H72N2O13/c1-14-27-38(9,47)32(44)26(19-41)40(12)18-20(2)16-36(7,46)33(53-35-29(42)25(39(10)11)15-21(3)49-35)22(4)30(23(5)34(45)51-27)52-28-17-37(8,48-13)31(43)24(6)50-28/h20-33,35,41-44,46-47H,14-19H2,1-13H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37-,38-/m1/s1
InChIKey
ZLIJOQQMXDJCQY-AOPWTWHISA-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-5-(hydroxymethyl)-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-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 266.7
[M+Na]+ 787.492618 270.6
[M-H]- 763.496124 261.3
[M+NH4]+ 782.537223 266.2
[M+K]+ 803.466558 251.7
[M+H-H2O]+ 747.500660 251.4
[M+HCOO]- 809.501601 267.5
[M+CH3COO]- 823.517251 270.9
[M+Na-2H]- 785.478066 293.0
[M]+ 764.50285142 270.3
[M]- 764.50394858 270.3
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.