CID 11445548

99290-97-8

Structural Information

Molecular Formula
C37H66N2O12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N=C2[C@@H](C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O
InChI
InChI=1S/C37H66N2O12/c1-14-25-37(10,44)29(41)22(6)38-32-18(2)16-36(9,51-32)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-35(8,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,34+,35-,36-,37-/m1/s1
InChIKey
BPENQAXMHXRNMD-XBWOTNPQSA-N
Compound name
(3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.46155 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.46883 260.4
[M+Na]+ 753.45077 258.3
[M+NH4]+ 748.49537 258.7
[M+K]+ 769.42471 263.8
[M-H]- 729.45427 252.0
[M+Na-2H]- 751.43622 272.7
[M]+ 730.46100 257.0
[M]- 730.46210 257.0
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.