CID 9579302

(ne)-n-[(1r,2r,3r,6r,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrazin-2-yl-2-thienyl)oxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C42H61N5O11S
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[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)(OC/C(=N/OC4=CC=C(S4)C5=NC=CN=C5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H61N5O11S/c1-12-32-42(9,52)38-24(4)34(45-27(7)48)22(2)18-41(8,54-21-28(20-53-38)46-58-33-14-13-31(59-33)29-19-43-15-16-44-29)37(25(5)35(49)26(6)39(51)56-32)57-40-36(50)30(47(10)11)17-23(3)55-40/h13-16,19,22-26,30,32,36-38,40,50,52H,12,17-18,20-21H2,1-11H3/b45-34?,46-28+/t22-,23-,24+,25+,26-,30+,32-,36-,37-,38-,40+,41-,42-/m1/s1
InChIKey
FNHQLNPZUKITEJ-VIKNISTPSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-(5-pyrazin-2-ylthiophen-2-yl)oxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.4088 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.41608 292.4
[M+Na]+ 866.39802 298.0
[M-H]- 842.40152 288.6
[M+NH4]+ 861.44262 293.0
[M+K]+ 882.37196 278.5
[M+H-H2O]+ 826.40606 272.8
[M+HCOO]- 888.40700 293.6
[M+CH3COO]- 902.42265 296.1
[M+Na-2H]- 864.38347 310.7
[M]+ 843.40825 310.9
[M]- 843.40935 310.9
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.