CID 5281917

C-1027 chromophore

Structural Information

Molecular Formula
C43H42ClN3O13
SMILES
CC1(C(C(C(C(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-VXNBTGQKSA-N
Compound name
[(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[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

No patent data available for this compound.