CID 125228

Saframycin e

Structural Information

Molecular Formula
C28H33N3O9
SMILES
CC1=C(C2=C([C@@H]3[C@@H]4CC5=C([C@@H](N4C[C@H]([C@H]2O)N3C)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O
InChI
InChI=1S/C28H33N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,23,34-35,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16+,20-,23+/m0/s1
InChIKey
APNOKSAARSYAPV-QOTHJRBRSA-N
Compound name
2-oxo-N-[[(1R,2S,10R,13R,14S)-14,16,19-trihydroxy-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

2
References

3
Patents

555.2217 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.22898 232.4
[M+Na]+ 578.21092 240.9
[M+NH4]+ 573.25552 234.3
[M+K]+ 594.18486 238.1
[M-H]- 554.21442 230.3
[M+Na-2H]- 576.19637 224.8
[M]+ 555.22115 232.4
[M]- 555.22225 232.4
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