CID 378269

Nsc660225

Structural Information

Molecular Formula
C28H40N8O6S2
SMILES
C1=CC(=C2C(=C1NCCNCCNC(=O)C(CS)N)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCNC(=O)C(CS)N
InChI
InChI=1S/C28H40N8O6S2/c29-15(13-43)27(41)35-11-7-31-5-9-33-17-1-2-18(34-10-6-32-8-12-36-28(42)16(30)14-44)22-21(17)25(39)23-19(37)3-4-20(38)24(23)26(22)40/h1-4,15-16,31-34,37-38,43-44H,5-14,29-30H2,(H,35,41)(H,36,42)
InChIKey
PPURWJZNQREECP-UHFFFAOYSA-N
Compound name
2-amino-N-[2-[2-[[4-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]ethylamino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]ethyl]-3-sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2512 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.25848 255.8
[M+Na]+ 671.24042 261.8
[M-H]- 647.24392 254.5
[M+NH4]+ 666.28502 259.9
[M+K]+ 687.21436 260.2
[M+H-H2O]+ 631.24846 241.5
[M+HCOO]- 693.24940 260.8
[M+CH3COO]- 707.26505 288.6
[M+Na-2H]- 669.22587 289.7
[M]+ 648.25065 294.7
[M]- 648.25175 294.7
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.