CID 379809

Nsc664909

Structural Information

Molecular Formula
C38H54N10O10S6
SMILES
C1=CC(=C2C(=C1NCCNC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CN)CS)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CN)CS
InChI
InChI=1S/C38H54N10O10S6/c39-9-17(11-59)33(53)45-23(15-63)37(57)47-21(13-61)35(55)43-7-5-41-19-1-2-20(28-27(19)31(51)29-25(49)3-4-26(50)30(29)32(28)52)42-6-8-44-36(56)22(14-62)48-38(58)24(16-64)46-34(54)18(10-40)12-60/h1-4,17-18,21-24,41-42,49-50,59-64H,5-16,39-40H2,(H,43,55)(H,44,56)(H,45,53)(H,46,54)(H,47,57)(H,48,58)
InChIKey
KXIOWFSSJKLWSB-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-N-[1-[[1-[2-[[4-[2-[[2-[[2-[[2-(aminomethyl)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1002.23486 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.2421 298.1
[M+Na]+ 1025.2241 305.4
[M-H]- 1001.2276 304.8
[M+NH4]+ 1020.2687 305.0
[M+K]+ 1041.1980 300.7
[M+H-H2O]+ 985.23212 288.1
[M+HCOO]- 1047.2331 304.6
[M+CH3COO]- 1061.2487 305.9
[M+Na-2H]- 1023.2095 334.6
[M]+ 1002.2343 352.8
[M]- 1002.2354 352.8
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.