CID 170455987

(2r,3s,4r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-1,6-dioxacyclopentadecane-7,15-dione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.4718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.479076 268.2
[M+Na]+ 786.461018 271.4
[M-H]- 762.464524 264.6
[M+NH4]+ 781.505623 268.2
[M+K]+ 802.434958 253.8
[M+H-H2O]+ 746.469060 255.7
[M+HCOO]- 808.470001 269.5
[M+CH3COO]- 822.485651 296.0
[M+Na-2H]- 784.446466 297.4
[M]+ 763.47125142 272.8
[M]- 763.47234858 272.8
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.