CID 168445453

890654-03-2

Structural Information

Molecular Formula
C39H56ClN3O10S
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C39H56ClN3O10S/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(52-35(46)24(3)42(7)31(44)15-16-37(4,5)54-11)20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12-,22-13-/t23-,24+,28+,29-,30+,34+,38+,39+/m1/s1
InChIKey
AYWIIXDQRUFQGH-CJUSJEAQSA-N
Compound name
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.3375 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.34478 262.5
[M+Na]+ 816.32672 256.7
[M+NH4]+ 811.37132 255.5
[M+K]+ 832.30066 258.7
[M-H]- 792.33022 250.0
[M+Na-2H]- 814.31217 270.5
[M]+ 793.33695 253.9
[M]- 793.33805 253.9
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.