CID 54704423

Dmg-mino

Structural Information

Molecular Formula
C27H35N5O8
SMILES
CN(C)CC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
InChI
InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34-35,38,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1
InChIKey
HZACOPMRVHUEFI-ISIOAQNYSA-N
Compound name
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-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

13
References

43
Patents

557.24854 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.25582 232.8
[M+Na]+ 580.23776 236.6
[M-H]- 556.24126 231.9
[M+NH4]+ 575.28236 235.7
[M+K]+ 596.21170 230.9
[M+H-H2O]+ 540.24580 218.4
[M+HCOO]- 602.24674 237.4
[M+CH3COO]- 616.26239 278.0
[M+Na-2H]- 578.22321 264.9
[M]+ 557.24799 260.2
[M]- 557.24909 260.2
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