CID 54685728

Nsc69323

Structural Information

Molecular Formula
C29H37N3O13
SMILES
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNC(C=O)C(C(C(CO)O)O)O)N(C)C)O
InChI
InChI=1S/C29H37N3O13/c1-28(44)11-5-4-6-15(35)17(11)23(39)18-12(28)7-13-20(32(2)3)24(40)19(26(42)29(13,45)25(18)41)27(43)31-10-30-14(8-33)21(37)22(38)16(36)9-34/h4-6,8,12-14,16,20-22,30,34-39,42,44-45H,7,9-10H2,1-3H3,(H,31,43)
InChIKey
GAOZDRYEFILTNA-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.23267 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.23995 232.2
[M+Na]+ 658.22189 234.4
[M-H]- 634.22539 231.3
[M+NH4]+ 653.26649 234.0
[M+K]+ 674.19583 228.5
[M+H-H2O]+ 618.22993 217.3
[M+HCOO]- 680.23087 235.9
[M+CH3COO]- 694.24652 239.9
[M+Na-2H]- 656.20734 261.2
[M]+ 635.23212 251.6
[M]- 635.23322 251.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.