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 261.7
[M+Na]+ 753.45077 265.1
[M-H]- 729.45427 257.4
[M+NH4]+ 748.49537 261.8
[M+K]+ 769.42471 252.0
[M+H-H2O]+ 713.45881 249.3
[M+HCOO]- 775.45975 263.2
[M+CH3COO]- 789.47540 266.6
[M+Na-2H]- 751.43622 283.9
[M]+ 730.46100 267.0
[M]- 730.46210 267.0
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.