CID 438924

Nsc684440

Structural Information

Molecular Formula
C28H38N6O4S2
SMILES
CSCCC(C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)C(CCSC)N)C(=O)C3=CC=CC=C3C2=O)N
InChI
InChI=1S/C28H38N6O4S2/c1-39-15-9-19(29)27(37)33-13-11-31-21-7-8-22(32-12-14-34-28(38)20(30)10-16-40-2)24-23(21)25(35)17-5-3-4-6-18(17)26(24)36/h3-8,19-20,31-32H,9-16,29-30H2,1-2H3,(H,33,37)(H,34,38)
InChIKey
BHBWSRDZPMNWRN-UHFFFAOYSA-N
Compound name
2-amino-N-[2-[[4-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2396 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.24688 224.9
[M+Na]+ 609.22882 222.2
[M-H]- 585.23232 224.3
[M+NH4]+ 604.27342 227.5
[M+K]+ 625.20276 216.7
[M+H-H2O]+ 569.23686 215.5
[M+HCOO]- 631.23780 231.5
[M+CH3COO]- 645.25345 274.0
[M+Na-2H]- 607.21427 225.3
[M]+ 586.23905 226.5
[M]- 586.24015 226.5
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.