CID 160094

Saframycin r

Structural Information

Molecular Formula
C31H34N4O10
SMILES
CC1=C(C2=C([C@H]3[C@@H]4CC5=C([C@@H](N4[C@H]([C@@H](C2)N3C)C#N)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)OC(=O)CO)O
InChI
InChI=1S/C31H34N4O10/c1-12-25(39)15-8-18-24-23-16(26(40)13(2)29(44-6)30(23)45-21(38)11-36)7-17(34(24)4)19(9-32)35(18)20(10-33-31(42)14(3)37)22(15)27(41)28(12)43-5/h17-20,24,36,40H,7-8,10-11H2,1-6H3,(H,33,42)/t17-,18+,19+,20+,24-/m1/s1
InChIKey
GATZXGIUISULHU-WDDJOWQOSA-N
Compound name
[(1S,2S,10R,12R,13R)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(2-oxopropanoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-19-yl] 2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

622.2275 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.23478 242.3
[M+Na]+ 645.21672 249.1
[M+NH4]+ 640.26132 240.0
[M+K]+ 661.19066 258.1
[M-H]- 621.22022 232.9
[M+Na-2H]- 643.20217 268.8
[M]+ 622.22695 239.1
[M]- 622.22805 239.1
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