CID 170455053

(2r,3s,4r,5r,8r,10r,11r,12r,13s)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,14-tetrahydroxy-13-[(2s,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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(C(=O)O1)(C)O)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)C)O)(C)O
InChI
InChI=1S/C38H72N2O13/c1-15-26-37(9,46)29(42)23(5)40(13)19-20(2)17-35(7,45)31(53-33-28(41)25(39(11)12)16-21(3)49-33)22(4)32(38(10,47)34(44)51-26)52-27-18-36(8,48-14)30(43)24(6)50-27/h20-33,41-43,45-47H,15-19H2,1-14H3/t20-,21-,22-,23-,24+,25+,26-,27+,28-,29-,30+,31-,32+,33+,35-,36-,37-,38?/m1/s1
InChIKey
LAIRCBLXJIOHNV-UIWASMTKSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12R,13S)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,14-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.510676 259.2
[M+Na]+ 787.492618 263.7
[M-H]- 763.496124 254.5
[M+NH4]+ 782.537223 259.0
[M+K]+ 803.466558 243.2
[M+H-H2O]+ 747.500660 244.3
[M+HCOO]- 809.501601 260.5
[M+CH3COO]- 823.517251 264.1
[M+Na-2H]- 785.478066 286.4
[M]+ 764.50285142 263.1
[M]- 764.50394858 263.1
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.