CID 3035844

Chromooxymycin

Structural Information

Molecular Formula
C49H60N4O14
SMILES
CC1C(C(CC(O1)C2=CC(=C(C3=C2C(=O)C4=C(C3C5=CC=C(N5O)C(=O)NCCC(=O)O)C6=C(C(=C4)C)C(=O)C=C(O6)C7(C(O7)C8C(O8)C)C)O)C9CC(C(C(O9)C)O)(C)N(C)C)N(C)C)O
InChI
InChI=1S/C49H60N4O14/c1-20-15-26-37(44-35(20)30(54)18-33(66-44)49(6)46(67-49)43-22(3)65-43)38(27-11-12-28(53(27)62)47(61)50-14-13-34(55)56)39-36(42(26)59)24(31-17-29(51(7)8)40(57)21(2)63-31)16-25(41(39)58)32-19-48(5,52(9)10)45(60)23(4)64-32/h11-12,15-16,18,21-23,29,31-32,38,40,43,45-46,57-58,60,62H,13-14,17,19H2,1-10H3,(H,50,61)(H,55,56)
InChIKey
MIEMDQVNFRNROW-UHFFFAOYSA-N
Compound name
3-[[5-[10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-4,7-dioxo-12H-naphtho[3,2-h]chromen-12-yl]-1-hydroxypyrrole-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

865
Patents

928.4106 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.41788 272.6
[M+Na]+ 951.39982 281.3
[M-H]- 927.40332 275.7
[M+NH4]+ 946.44442 277.6
[M+K]+ 967.37376 274.4
[M+H-H2O]+ 911.40786 264.4
[M+HCOO]- 973.40880 278.5
[M+CH3COO]- 987.42445 281.0
[M+Na-2H]- 949.38527 301.4
[M]+ 928.41005 298.6
[M]- 928.41115 298.6
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