CID 170455496

(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-13-[(2r,4s,5s,6s)-3,5-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-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@H](C(=O)O1)C)O[C@H]2C([C@@]([C@H]([C@@H](O2)C)O)(C)OC)O)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(9,47)29(42)23(6)40(13)18-19(2)17-36(8,46)32(53-34-27(41)25(39(11)12)16-20(3)49-34)21(4)28(22(5)33(45)51-26)52-35-31(44)38(10,48-14)30(43)24(7)50-35/h19-32,34-35,41-44,46-47H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24+,25+,26-,27-,28+,29-,30+,31?,32-,34+,35+,36-,37-,38+/m1/s1
InChIKey
PVSYFVMVQBDMES-CEABBPQTSA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.510676 265.6
[M+Na]+ 787.492618 269.8
[M-H]- 763.496124 260.5
[M+NH4]+ 782.537223 265.3
[M+K]+ 803.466558 250.5
[M+H-H2O]+ 747.500660 250.8
[M+HCOO]- 809.501601 266.7
[M+CH3COO]- 823.517251 270.1
[M+Na-2H]- 785.478066 292.6
[M]+ 764.50285142 269.8
[M]- 764.50394858 269.8
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.