CID 5289302

Ns00073456

Structural Information

Molecular Formula
C43H44ClN3O13
SMILES
CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6Cl)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=C8C(=CC(=C7)OC)OC(=C)C(=O)N8)N)O)O)O)N(C)C)C
InChI
InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1
InChIKey
SAWXMTQYIIZWNU-RGEBLUSTSA-N
Compound name
[(3R,4R,14R,19S)-19-amino-22-chloro-4-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(23),5,7,9,11,13(25),20(24),21-octaen-14-yl] 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.2563 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.26358 278.1
[M+Na]+ 868.24552 286.6
[M-H]- 844.24902 276.5
[M+NH4]+ 863.29012 280.5
[M+K]+ 884.21946 271.7
[M+H-H2O]+ 828.25356 265.3
[M+HCOO]- 890.25450 281.4
[M+CH3COO]- 904.27015 283.7
[M+Na-2H]- 866.23097 286.5
[M]+ 845.25575 295.6
[M]- 845.25685 295.6
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.