CID 90659650

Antibiotic n-461

Structural Information

Molecular Formula
C30H40N2O6
SMILES
C[C@@H]1C[C@@H]2[C@H]3C[C@H]4/C=C\C(=O)C56CC(CCNC(=O)/C=C\C[C@@H]4[C@H]3[C@H]7[C@@H]([C@H]2[C@@H]1C(C)OC)O7)[C@@H](O5)NC6=O
InChI
InChI=1S/C30H40N2O6/c1-14-11-19-20-12-16-7-8-21(33)30-13-17(28(38-30)32-29(30)35)9-10-31-22(34)6-4-5-18(16)24(20)26-27(37-26)25(19)23(14)15(2)36-3/h4,6-8,14-20,23-28H,5,9-13H2,1-3H3,(H,31,34)(H,32,35)/b6-4-,8-7-/t14-,15?,16-,17?,18+,19-,20-,23+,24-,25-,26+,27-,28-,30?/m1/s1
InChIKey
NRMFUTGCVNCKBX-MZFBEBCOSA-N
Compound name
(3Z,5S,7R,8R,10R,11R,12R,13R,15S,16R,17S,19Z,26R)-11-(1-methoxyethyl)-10-methyl-14,30-dioxa-22,27-diazaheptacyclo[23.3.1.11,26.05,17.07,16.08,12.013,15]triaconta-3,19-diene-2,21,28-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

524.28864 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29592 207.0
[M+Na]+ 547.27786 211.0
[M-H]- 523.28136 208.2
[M+NH4]+ 542.32246 214.0
[M+K]+ 563.25180 207.2
[M+H-H2O]+ 507.28590 210.7
[M+HCOO]- 569.28684 202.7
[M+CH3COO]- 583.30249 210.6
[M+Na-2H]- 545.26331 196.4
[M]+ 524.28809 205.4
[M]- 524.28919 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe