CID 169490739

Cdj36rhc67

Structural Information

Molecular Formula
C38H69NO14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)CO)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)OC)C)C)O)(C)O
InChI
InChI=1S/C38H69NO14/c1-14-26-38(9,46)31(43)21(4)28(41)19(2)16-37(8,48-13)33(53-35-29(42)25(39(10)11)15-20(3)49-35)22(5)30(24(18-40)34(45)51-26)52-27-17-36(7,47-12)32(44)23(6)50-27/h19-27,29-33,35,40,42-44,46H,14-18H2,1-13H3/t19-,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
JDKPAXGOJMGSAE-SSUCSANQSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-(hydroxymethyl)-7-methoxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

59
References

0
Patents

763.4718 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.47908 267.0
[M+Na]+ 786.46102 271.1
[M-H]- 762.46452 263.5
[M+NH4]+ 781.50562 267.1
[M+K]+ 802.43496 252.7
[M+H-H2O]+ 746.46906 252.9
[M+HCOO]- 808.47000 268.5
[M+CH3COO]- 822.48565 294.8
[M+Na-2H]- 784.44647 295.7
[M]+ 763.47125 271.1
[M]- 763.47235 271.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.