CID 54692936

Nsc43891

Structural Information

Molecular Formula
C31H31N3O12
SMILES
C[C@]1([C@@H]2C[C@@H]3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNC5=CC=CC(=C5C(=O)O)C(=O)O)N(C)C)O
InChI
InChI=1S/C31H31N3O12/c1-30(45)13-7-5-9-17(35)19(13)23(36)20-14(30)10-15-22(34(2)3)24(37)21(26(39)31(15,46)25(20)38)27(40)33-11-32-16-8-4-6-12(28(41)42)18(16)29(43)44/h4-9,14-15,22,32,35-36,39,45-46H,10-11H2,1-3H3,(H,33,40)(H,41,42)(H,43,44)/t14-,15-,22?,30+,31?/m1/s1
InChIKey
PCKLVBKHWFAPQC-ULQVDVHCSA-N
Compound name
3-[[[(4aR,5aR,6R)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

637.1908 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.19808 236.8
[M+Na]+ 660.18002 241.8
[M-H]- 636.18352 236.4
[M+NH4]+ 655.22462 239.6
[M+K]+ 676.15396 233.5
[M+H-H2O]+ 620.18806 221.9
[M+HCOO]- 682.18900 241.4
[M+CH3COO]- 696.20465 245.3
[M+Na-2H]- 658.16547 264.7
[M]+ 637.19025 259.2
[M]- 637.19135 259.2
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

No patent data available for this compound.