CID 6440818

Copiamycin

Structural Information

Molecular Formula
C54H95N3O17
SMILES
CC1CCC(C(C(CC(C(/C=C\C(=O)OC(C(/C=C\C(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCC/C=C/CCCNC(=NC)N)C)O)O)C)O
InChI
InChI=1S/C54H95N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,17-18,20-21,31-47,51-52,58-65,70-71H,11-16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17-,21-18-
InChIKey
DTXXAWMAXGFPJR-NJEQGCGJSA-N
Compound name
3-[[(10Z,16Z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

1057.6661 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.6734 313.1
[M+Na]+ 1080.6553 313.5
[M-H]- 1056.6588 311.7
[M+NH4]+ 1075.6999 312.2
[M+K]+ 1096.6293 299.8
[M+H-H2O]+ 1040.6634 286.4
[M+HCOO]- 1102.6643 312.2
[M+CH3COO]- 1116.6800 314.3
[M+Na-2H]- 1078.6408 344.3
[M]+ 1057.6656 322.3
[M]- 1057.6666 322.3
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

No patent data available for this compound.