CID 169543938

(1s,2r,3s,5s,6s,16e,18e,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-(methylamino)propanoate

Structural Information

Molecular Formula
C32H44ClN3O9
SMILES
CC1[C@@H]2C[C@]([C@@H](C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4(C1O4)C)OC(=O)C(C)NC)C)C)OC)(NC(=O)O2)O
InChI
InChI=1S/C32H44ClN3O9/c1-17-10-9-11-24(42-8)32(40)16-23(43-30(39)35-32)18(2)28-31(4,45-28)25(44-29(38)19(3)34-5)15-26(37)36(6)21-13-20(12-17)14-22(41-7)27(21)33/h9-11,13-14,18-19,23-25,28,34,40H,12,15-16H2,1-8H3,(H,35,39)/t18?,19?,23-,24+,25-,28?,31-,32-/m0/s1
InChIKey
ANHBJISROJTYCJ-CESKRGSMSA-N
Compound name
[(1S,5S,6S,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] 2-(methylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.2766 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.28388 251.7
[M+Na]+ 672.26582 258.1
[M-H]- 648.26932 251.0
[M+NH4]+ 667.31042 247.8
[M+K]+ 688.23976 258.9
[M+H-H2O]+ 632.27386 251.0
[M+HCOO]- 694.27480 245.9
[M+CH3COO]- 708.29045 264.9
[M+Na-2H]- 670.25127 249.1
[M]+ 649.27605 260.2
[M]- 649.27715 260.2
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.