CID 417256

Etamycin

Structural Information

Molecular Formula
C44H62N8O11
SMILES
CC1C(C(=O)NC(C(=O)N2CC(CC2C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C3=CC=CC=C3)C)C)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O
InChI
InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)
InChIKey
SATIISJKSAELDC-UHFFFAOYSA-N
Compound name
3-hydroxy-N-[24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

525
Patents

878.4538 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.46108 294.7
[M+Na]+ 901.44302 299.0
[M+NH4]+ 896.48762 297.5
[M+K]+ 917.41696 298.9
[M-H]- 877.44652 292.3
[M+Na-2H]- 899.42847 307.6
[M]+ 878.45325 296.3
[M]- 878.45435 296.3
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

patents stripe