CID 170454153

(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-(1-hydroxyethyl)-13-[(2r,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
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]2(C)O)C)C)C)O)(C)O)C(C)O)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O)N(C)C
InChI
InChI=1S/C38H72N2O13/c1-19-16-36(8,46)32(53-35-28(42)26(39(11)12)15-20(2)49-35)21(3)29(51-27-17-37(9,48-14)31(44)25(7)50-27)22(4)34(45)52-33(24(6)41)38(10,47)30(43)23(5)40(13)18-19/h19-33,35,41-44,46-47H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24?,25+,26+,27+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1
InChIKey
APGQXAKVZCFUMY-FYUBPNOXSA-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-3,4,10-trihydroxy-2-(1-hydroxyethyl)-13-[(2R,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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.510676 267.7
[M+Na]+ 787.492618 271.5
[M-H]- 763.496124 263.3
[M+NH4]+ 782.537223 267.4
[M+K]+ 803.466558 252.3
[M+H-H2O]+ 747.500660 252.1
[M+HCOO]- 809.501601 268.8
[M+CH3COO]- 823.517251 272.1
[M+Na-2H]- 785.478066 294.8
[M]+ 764.50285142 273.4
[M]- 764.50394858 273.4
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.