CID 44581474

Refchem:930961

Structural Information

Molecular Formula
C35H39N3O9
SMILES
C[C@H]1[C@@H]([C@H](C[C@H](O1)C[C@H]2C[C@](CC3=C2C(C4=C(C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)C6=CC=CC=C6)/C)O)N)O
InChI
InChI=1S/C35H39N3O9/c1-16-29(39)23(36)13-20(47-16)12-19-14-35(45,17(2)37-38-34(44)18-8-5-4-6-9-18)15-22-25(19)32(42)28-27(31(22)41)30(40)21-10-7-11-24(46-3)26(21)33(28)43/h4-11,16,19-20,23,29,31-32,39,41-42,45H,12-15,36H2,1-3H3,(H,38,44)/b37-17+/t16-,19-,20+,23-,29-,31?,32?,35-/m0/s1
InChIKey
XKUPFLHXCJDOQF-ANRFSBFLSA-N
Compound name
N-[(E)-1-[(2S,4S)-4-[[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4,5,12-tetrahydro-1H-tetracen-2-yl]ethylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

83
References

18
Patents

645.2686 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.27588 249.2
[M+Na]+ 668.25782 254.0
[M-H]- 644.26132 246.5
[M+NH4]+ 663.30242 251.5
[M+K]+ 684.23176 248.3
[M+H-H2O]+ 628.26586 235.2
[M+HCOO]- 690.26680 253.1
[M+CH3COO]- 704.28245 281.7
[M+Na-2H]- 666.24327 276.7
[M]+ 645.26805 271.2
[M]- 645.26915 271.2
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