CID 6320716

Ru66740

Structural Information

Molecular Formula
C41H64N6O12
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCN4C=NC5=C4C(=O)N(C(=O)N5C)C)C
InChI
InChI=1S/C41H64N6O12/c1-14-27-41(8)32(47(39(54)59-41)17-15-16-46-20-42-34-28(46)35(51)45(12)38(53)44(34)11)23(4)29(48)21(2)19-40(7,55-13)33(24(5)30(49)25(6)36(52)57-27)58-37-31(50)26(43(9)10)18-22(3)56-37/h20-27,31-33,37,50H,14-19H2,1-13H3/t21-,22-,23+,24+,25-,26+,27-,31-,32-,33-,37+,40-,41-/m1/s1
InChIKey
FKUSZWXRGDJLJF-XNAJHLRQSA-N
Compound name
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.45825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.46553 263.3
[M+Na]+ 855.44747 268.9
[M-H]- 831.45097 257.3
[M+NH4]+ 850.49207 263.1
[M+K]+ 871.42141 250.6
[M+H-H2O]+ 815.45551 248.2
[M+HCOO]- 877.45645 264.4
[M+CH3COO]- 891.47210 267.7
[M+Na-2H]- 853.43292 271.6
[M]+ 832.45770 271.6
[M]- 832.45880 271.6
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.