CID 54686795

2-[[[(4ar,5ar,6r)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]butanoic acid

Structural Information

Molecular Formula
C27H33N3O10
SMILES
CCC(C(=O)O)NCNC(=O)C1=C(C2([C@H](C[C@@H]3C(=C(C4=C([C@]3(C)O)C=CC=C4O)O)C2=O)C(C1=O)N(C)C)O)O
InChI
InChI=1S/C27H33N3O10/c1-5-14(25(37)38)28-10-29-24(36)18-21(33)19(30(3)4)13-9-12-17(22(34)27(13,40)23(18)35)20(32)16-11(26(12,2)39)7-6-8-15(16)31/h6-8,12-14,19,28,31-32,35,39-40H,5,9-10H2,1-4H3,(H,29,36)(H,37,38)/t12-,13-,14?,19?,26+,27?/m1/s1
InChIKey
YODLPUFTTZXVPY-FANACFOWSA-N
Compound name
2-[[[(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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.2166 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.22388 222.2
[M+Na]+ 582.20582 226.3
[M-H]- 558.20932 220.4
[M+NH4]+ 577.25042 224.4
[M+K]+ 598.17976 219.1
[M+H-H2O]+ 542.21386 208.0
[M+HCOO]- 604.21480 226.6
[M+CH3COO]- 618.23045 262.6
[M+Na-2H]- 580.19127 250.1
[M]+ 559.21605 241.9
[M]- 559.21715 241.9
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.