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]+ 794.344776 236.6
[M+Na]+ 816.326718 245.9
[M-H]- 792.330224 234.8
[M+NH4]+ 811.371323 238.9
[M+K]+ 832.300658 222.8
[M+H-H2O]+ 776.334760 216.3
[M+HCOO]- 838.335701 240.8
[M+CH3COO]- 852.351351 289.8
[M+Na-2H]- 814.312166 257.3
[M]+ 793.33695142 256.7
[M]- 793.33804858 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.