CID 54707082

P001221

Structural Information

Molecular Formula
C31H36N4O7
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)CNCC5=CC=CC=C5)N(C)C
InChI
InChI=1S/C31H36N4O7/c1-34(2)20-12-17(14-33-13-15-8-6-5-7-9-15)25(36)22-18(20)10-16-11-19-24(35(3)4)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h5-9,12,16,19,24,33,36-37,40,42H,10-11,13-14H2,1-4H3,(H2,32,41)/t16-,19-,24-,31-/m0/s1
InChIKey
JVJFHYSDNBWFHO-ALLPGZCMSA-N
Compound name
(4S,4aS,5aR,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

576.2584 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.26568 233.4
[M+Na]+ 599.24762 236.2
[M-H]- 575.25112 238.1
[M+NH4]+ 594.29222 238.8
[M+K]+ 615.22156 235.7
[M+H-H2O]+ 559.25566 224.2
[M+HCOO]- 621.25660 242.7
[M+CH3COO]- 635.27225 275.0
[M+Na-2H]- 597.23307 231.3
[M]+ 576.25785 232.8
[M]- 576.25895 232.8
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.