CID 135422275

Nsc67586

Structural Information

Molecular Formula
C27H28N8O9
SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNC5=NC6=NNN=C6C(=O)N5)N(C)C)O
InChI
InChI=1S/C27H28N8O9/c1-26(43)9-5-4-6-12(36)13(9)18(37)14-10(26)7-11-17(35(2)3)19(38)15(21(40)27(11,44)20(14)39)23(41)28-8-29-25-30-22-16(24(42)31-25)32-34-33-22/h4-6,10-11,17,36-37,40,43-44H,7-8H2,1-3H3,(H,28,41)(H3,29,30,31,32,33,34,42)/t10-,11-,17-,26+,27-/m0/s1
InChIKey
LFFMUKHLXGZVEC-YJQNBQOQSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.19794 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.20522 223.6
[M+Na]+ 631.18716 228.5
[M-H]- 607.19066 214.6
[M+NH4]+ 626.23176 223.7
[M+K]+ 647.16110 219.9
[M+H-H2O]+ 591.19520 207.1
[M+HCOO]- 653.19614 225.7
[M+CH3COO]- 667.21179 229.8
[M+Na-2H]- 629.17261 232.0
[M]+ 608.19739 240.8
[M]- 608.19849 240.8
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.