CID 9962646

C-1027

Structural Information

Molecular Formula
C43H42ClN3O13
SMILES
CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=C7C(=CC(=C6)OC)OC(=C)C(=O)N7)N)O)O)O)N(C)C)C
InChI
InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1
InChIKey
DGGZCXUXASNDAC-QQNGCVSVSA-N
Compound name
[(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

188
References

727
Patents

843.2406 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.24788 265.0
[M+Na]+ 866.22982 254.2
[M-H]- 842.23332 259.6
[M+NH4]+ 861.27442 259.5
[M+K]+ 882.20376 256.6
[M+H-H2O]+ 826.23786 252.5
[M+HCOO]- 888.23880 258.8
[M+CH3COO]- 902.25445 257.9
[M+Na-2H]- 864.21527 255.7
[M]+ 843.24005 258.9
[M]- 843.24115 258.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe