CID 3035912

Azinomycin a

Structural Information

Molecular Formula
C30H33N3O10
SMILES
CC1=C2C=C(C=C(C2=CC=C1)C(=O)O[C@H](C(=O)N/C(=C/3\[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)NCC(=O)C)[C@@]5(CO5)C)OC
InChI
InChI=1S/C30H33N3O10/c1-14-7-6-8-18-19(14)9-17(40-5)10-20(18)29(39)43-26(30(4)13-41-30)28(38)32-22(27(37)31-11-15(2)34)23-25(42-16(3)35)24(36)21-12-33(21)23/h6-10,21,24-26,36H,11-13H2,1-5H3,(H,31,37)(H,32,38)/b23-22+/t21-,24+,25+,26+,30-,33?/m0/s1
InChIKey
PBRHVAKBKPQZAF-CMMHMAGGSA-N
Compound name
[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-oxo-2-(2-oxopropylamino)ethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

278
Patents

595.2166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.22388 223.5
[M+Na]+ 618.20582 225.4
[M-H]- 594.20932 230.7
[M+NH4]+ 613.25042 218.5
[M+K]+ 634.17976 224.0
[M+H-H2O]+ 578.21386 221.3
[M+HCOO]- 640.21480 230.9
[M+CH3COO]- 654.23045 263.6
[M+Na-2H]- 616.19127 218.2
[M]+ 595.21605 234.8
[M]- 595.21715 234.8
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