CID 10348315

Terdecamycin

Structural Information

Molecular Formula
C31H43N3O8
SMILES
C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)OC(=O)N3CCN(CC3)C)/C)O
InChI
InChI=1S/C31H43N3O8/c1-19-7-10-23(36)18-25-21(3)27(37)31(5,29(39)42-25)26(32-28(38)22(4)35)17-20(2)9-12-24(11-8-19)41-30(40)34-15-13-33(6)14-16-34/h7-10,12,17,21,23-26,36H,11,13-16,18H2,1-6H3,(H,32,38)/b10-7+,12-9+,19-8+,20-17+/t21-,23-,24+,25-,26-,31+/m1/s1
InChIKey
ZNZIMXXFUIVOSF-KHDAEWLFSA-N
Compound name
[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-13-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-yl] 4-methylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

82
Patents

585.305 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.31228 253.2
[M+Na]+ 608.29422 247.6
[M-H]- 584.29772 233.5
[M+NH4]+ 603.33882 255.3
[M+K]+ 624.26816 250.2
[M+H-H2O]+ 568.30226 252.0
[M+HCOO]- 630.30320 239.7
[M+CH3COO]- 644.31885 255.9
[M+Na-2H]- 606.27967 252.8
[M]+ 585.30445 253.8
[M]- 585.30555 253.8
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