CID 9579217

(ne)-n-[(1r,2r,3r,6s,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-6-fluoro-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
C42H62FN5O11S
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@](C(=O)O1)(C)F)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/C42H62FN5O11S/c1-12-31-42(9,53)36-23(4)32(45-25(6)49)21(2)17-40(7,55-20-27(19-54-36)47-56-18-26-13-14-28-30(16-26)60-39(44)46-28)35(24(5)34(51)41(8,43)38(52)58-31)59-37-33(50)29(48(10)11)15-22(3)57-37/h13-14,16,21-24,29,31,33,35-37,50,53H,12,15,17-20H2,1-11H3,(H2,44,46)/b45-32?,47-27+/t21-,22-,23+,24+,29+,31-,33-,35-,36-,37+,40-,41+,42-/m1/s1
InChIKey
RWANBCPSPQVYEV-OREHJPGKSA-N
Compound name
N-[(1R,2R,3R,6S,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-6-fluoro-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

863.41504 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.42232 291.1
[M+Na]+ 886.40426 297.2
[M-H]- 862.40776 289.0
[M+NH4]+ 881.44886 292.7
[M+K]+ 902.37820 279.1
[M+H-H2O]+ 846.41230 273.5
[M+HCOO]- 908.41324 293.2
[M+CH3COO]- 922.42889 295.7
[M+Na-2H]- 884.38971 314.2
[M]+ 863.41449 312.2
[M]- 863.41559 312.2
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.