CID 139025728

85679-56-7

Structural Information

Molecular Formula
C36H53FN4O6S
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)NCCCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)O)C)O)F)C
InChI
InChI=1S/C36H53FN4O6S/c1-21-17-25-24-12-11-22-18-23(42)13-14-33(22,2)35(24,37)28(43)19-34(25,3)36(21,47)31(45)39-16-8-4-7-15-38-29(44)10-6-5-9-27-30-26(20-48-27)40-32(46)41-30/h13-14,18,21,24-28,30,43,47H,4-12,15-17,19-20H2,1-3H3,(H,38,44)(H,39,45)(H2,40,41,46)/t21-,24+,25+,26+,27+,28+,30+,33+,34+,35+,36+/m1/s1
InChIKey
QEYLXALGYYRVPP-VCOZPEISSA-N
Compound name
(8S,9R,10S,11S,13S,14S,16R,17R)-N-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.37428 247.0
[M+Na]+ 711.35622 246.5
[M-H]- 687.35972 243.8
[M+NH4]+ 706.40082 257.3
[M+K]+ 727.33016 240.6
[M+H-H2O]+ 671.36426 244.1
[M+HCOO]- 733.36520 239.6
[M+CH3COO]- 747.38085 271.7
[M+Na-2H]- 709.34167 242.6
[M]+ 688.36645 244.4
[M]- 688.36755 244.4
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.