CID 9579207

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

Structural Information

Molecular Formula
C42H61FN6O11S
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=CN=C(C=C4)C5=CSN=N5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H61FN6O11S/c1-12-32-42(9,54)37-24(4)33(45-26(6)50)22(2)16-40(7,56-20-28(19-55-37)47-57-18-27-13-14-29(44-17-27)30-21-61-48-46-30)36(25(5)35(52)41(8,43)39(53)59-32)60-38-34(51)31(49(10)11)15-23(3)58-38/h13-14,17,21-25,31-32,34,36-38,51,54H,12,15-16,18-20H2,1-11H3/b45-33?,47-28+/t22-,23-,24+,25+,31+,32-,34-,36-,37-,38+,40-,41+,42-/m1/s1
InChIKey
KFTWDRMPIPWXHI-FQDYEOPUSA-N
Compound name
N-[(1R,2R,3R,6S,8R,9R,10R,13E,16S,18R)-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-13-[[6-(thiadiazol-4-yl)pyridin-3-yl]methoxyimino]-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

876.4103 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.41758 284.1
[M+Na]+ 899.39952 289.9
[M-H]- 875.40302 279.4
[M+NH4]+ 894.44412 284.4
[M+K]+ 915.37346 267.9
[M+H-H2O]+ 859.40756 264.6
[M+HCOO]- 921.40850 285.2
[M+CH3COO]- 935.42415 287.9
[M+Na-2H]- 897.38497 301.2
[M]+ 876.40975 301.8
[M]- 876.41085 301.8
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.