CID 100594

Saframycin a

Structural Information

Molecular Formula
C29H30N4O8
SMILES
CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H]4C5=C(C[C@H](N4C)[C@@H](N3[C@H]2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC
InChI
InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1
InChIKey
JNEGMBHBUAJRSX-SHUHUVMISA-N
Compound name
N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

45
References

284
Patents

562.20636 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.21364 232.1
[M+Na]+ 585.19558 240.6
[M+NH4]+ 580.24018 231.5
[M+K]+ 601.16952 233.2
[M-H]- 561.19908 224.0
[M+Na-2H]- 583.18103 223.6
[M]+ 562.20581 229.7
[M]- 562.20691 229.7
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