CID 6477354

Kedarcidin

Structural Information

Molecular Formula
C53H60ClN3O16
SMILES
CC1C(C(CC(O1)OC\2COC(=O)C(CC3=NC(=C(C=C3)OC4C=C5C#C/C2=C\C#CC6C5(C4OC7CC(C(C(O7)C)O)(C)O)O6)Cl)NC(=O)C8=C(C=C9C=C(C(=C(C9=C8)OC)OC)OC(C)C)O)O)N(C)C
InChI
InChI=1S/C53H60ClN3O16/c1-25(2)67-38-18-29-17-35(58)33(21-32(29)45(64-8)46(38)65-9)50(61)56-34-20-31-15-16-37(49(54)55-31)70-39-19-30-14-13-28(40(24-66-51(34)62)71-42-22-36(59)44(57(6)7)26(3)68-42)11-10-12-41-53(30,73-41)48(39)72-43-23-52(5,63)47(60)27(4)69-43/h11,15-19,21,25-27,34,36,39-44,47-48,58-60,63H,20,22-24H2,1-9H3,(H,56,61)/b28-11+
InChIKey
GFTRTMUGNRZABD-IPBVOBEMSA-N
Compound name
N-[(15E)-6-chloro-24-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-11-oxo-4,12,20-trioxa-7-azapentacyclo[13.6.2.25,8.13,21.019,21]hexacosa-1,5,7,15,25-pentaen-17,22-diyn-10-yl]-3-hydroxy-7,8-dimethoxy-6-propan-2-yloxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

1029.3662 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.3735 267.4
[M+Na]+ 1052.3554 256.1
[M-H]- 1028.3589 262.1
[M+NH4]+ 1047.4000 262.0
[M+K]+ 1068.3294 260.2
[M+H-H2O]+ 1012.3635 256.2
[M+HCOO]- 1074.3644 261.1
[M+CH3COO]- 1088.3801 260.1
[M+Na-2H]- 1050.3409 257.9
[M]+ 1029.3657 261.3
[M]- 1029.3667 261.3
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