CID 438971

Nsc692228

Structural Information

Molecular Formula
C34H52Cl2N10O8S2
SMILES
CN(C)CC(NC(C(=O)NCCNC1=C2C(=C(C=C1)NCCNC(=O)C(NCS)NC(CN(C)C)OCCl)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCS)OCCl
InChI
InChI=1S/C34H52Cl2N10O8S2/c1-45(2)13-23(53-15-35)43-31(41-17-55)33(51)39-11-9-37-19-5-6-20(26-25(19)29(49)27-21(47)7-8-22(48)28(27)30(26)50)38-10-12-40-34(52)32(42-18-56)44-24(54-16-36)14-46(3)4/h5-8,23-24,31-32,37-38,41-44,47-48,55-56H,9-18H2,1-4H3,(H,39,51)(H,40,52)
InChIKey
QLRYIDUGEQXRPB-UHFFFAOYSA-N
Compound name
2-[[1-(chloromethoxy)-2-(dimethylamino)ethyl]amino]-N-[2-[[4-[2-[[2-[[1-(chloromethoxy)-2-(dimethylamino)ethyl]amino]-2-(sulfanylmethylamino)acetyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-2-(sulfanylmethylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.2788 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.28608 263.4
[M+Na]+ 885.26802 267.8
[M-H]- 861.27152 265.6
[M+NH4]+ 880.31262 268.1
[M+K]+ 901.24196 265.1
[M+H-H2O]+ 845.27606 249.1
[M+HCOO]- 907.27700 268.7
[M+CH3COO]- 921.29265 271.4
[M+Na-2H]- 883.25347 305.3
[M]+ 862.27825 307.6
[M]- 862.27935 307.6
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.