CID 119025816

Safracin a

Structural Information

Molecular Formula
C28H36N4O6
SMILES
CC1=CC2=C([C@@H]3[C@@H]4CC5=C([C@@H](N4C[C@H](C2)N3C)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O
InChI
InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1
InChIKey
AZDDAJXLYMVMAW-FKTFMUQYSA-N
Compound name
(2S)-2-amino-N-[[(1R,2S,10R,13S)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

54
Patents

524.2635 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.27078 228.8
[M+Na]+ 547.25272 237.7
[M+NH4]+ 542.29732 232.7
[M+K]+ 563.22666 232.9
[M-H]- 523.25622 229.1
[M+Na-2H]- 545.23817 223.2
[M]+ 524.26295 229.6
[M]- 524.26405 229.6
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