CID 9579305

(ne)-n-[(1r,2r,3r,6r,8r,9r,10r,13e,16s,18r)-13-[(2-amino-1,3-benzothiazol-6-yl)methoxyimino]-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C42H63N5O11S
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/OCC4=CC5=C(C=C4)N=C(S5)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H63N5O11S/c1-12-32-42(9,52)37-23(4)33(44-26(7)48)21(2)17-41(8,54-20-28(19-53-37)46-55-18-27-13-14-29-31(16-27)59-40(43)45-29)36(24(5)34(49)25(6)38(51)57-32)58-39-35(50)30(47(10)11)15-22(3)56-39/h13-14,16,21-25,30,32,35-37,39,50,52H,12,15,17-20H2,1-11H3,(H2,43,45)/b44-33?,46-28+/t21-,22-,23+,24+,25-,30+,32-,35-,36-,37-,39+,41-,42-/m1/s1
InChIKey
RASZZJNINKVYCB-WEVSIXGPSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[(2-amino-1,3-benzothiazol-6-yl)methoxyimino]-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-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

845.4245 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.43178 296.0
[M+Na]+ 868.41372 301.7
[M-H]- 844.41722 293.4
[M+NH4]+ 863.45832 297.4
[M+K]+ 884.38766 285.2
[M+H-H2O]+ 828.42176 278.1
[M+HCOO]- 890.42270 297.8
[M+CH3COO]- 904.43835 300.2
[M+Na-2H]- 866.39917 318.2
[M]+ 845.42395 317.1
[M]- 845.42505 317.1
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.