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 236.6
[M+Na]+ 816.32672 245.9
[M-H]- 792.33022 234.8
[M+NH4]+ 811.37132 238.9
[M+K]+ 832.30066 222.8
[M+H-H2O]+ 776.33476 216.3
[M+HCOO]- 838.33570 240.8
[M+CH3COO]- 852.35135 289.8
[M+Na-2H]- 814.31217 257.3
[M]+ 793.33695 256.7
[M]- 793.33805 256.7
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.