CID 160294

Safracin b

Structural Information

Molecular Formula
C28H36N4O7
SMILES
CC1=CC2=C([C@H]3[C@@H]4CC5=C([C@@H](N4[C@H]([C@@H](C2)N3C)O)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O
InChI
InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)/t13-,16-,17+,18-,21+,28-/m0/s1
InChIKey
GKUZBRIJGIGFKC-XPXFATIHSA-N
Compound name
(2S)-2-amino-N-[[(1S,2S,10R,12S,13R)-12,19-dihydroxy-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
2
Annotation Hits

4
References

95
Patents

540.2584 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26568 232.4
[M+Na]+ 563.24762 236.9
[M-H]- 539.25112 231.1
[M+NH4]+ 558.29222 237.6
[M+K]+ 579.22156 234.4
[M+H-H2O]+ 523.25566 223.4
[M+HCOO]- 585.25660 234.0
[M+CH3COO]- 599.27225 266.0
[M+Na-2H]- 561.23307 228.0
[M]+ 540.25785 233.8
[M]- 540.25895 233.8
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