CID 54707084

Schembl2620873

Structural Information

Molecular Formula
C30H40N4O7
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)CNC5CCCCC5)N(C)C
InChI
InChI=1S/C30H40N4O7/c1-33(2)19-12-15(13-32-16-8-6-5-7-9-16)24(35)21-17(19)10-14-11-18-23(34(3)4)26(37)22(29(31)40)28(39)30(18,41)27(38)20(14)25(21)36/h12,14,16,18,23,32,35-36,39,41H,5-11,13H2,1-4H3,(H2,31,40)/t14-,18-,23-,30-/m0/s1
InChIKey
IOIPJEMNTPMPHN-KKMVRJONSA-N
Compound name
(4S,4aS,5aR,12aR)-9-[(cyclohexylamino)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

18
Patents

568.2897 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29698 228.9
[M+Na]+ 591.27892 229.6
[M-H]- 567.28242 232.4
[M+NH4]+ 586.32352 234.6
[M+K]+ 607.25286 229.4
[M+H-H2O]+ 551.28696 220.7
[M+HCOO]- 613.28790 234.4
[M+CH3COO]- 627.30355 273.8
[M+Na-2H]- 589.26437 225.0
[M]+ 568.28915 224.0
[M]- 568.29025 224.0
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.