CID 6440918

Neocopiamycin a

Structural Information

Molecular Formula
C53H93N3O17
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/CCCN=C(N)N)C)O)O)C)O
InChI
InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17+
InChIKey
GZWCSBWYVZFWGF-QVYWFGRKSA-N
Compound name
3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-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

1
References

10
Patents

1043.6505 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.6578 320.6
[M+Na]+ 1066.6397 321.7
[M+NH4]+ 1061.6843 322.8
[M+K]+ 1082.6137 321.4
[M-H]- 1042.6432 316.7
[M+Na-2H]- 1064.6252 340.6
[M]+ 1043.6500 321.8
[M]- 1043.6510 321.8
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