CID 60794

Bizelesin

Structural Information

Molecular Formula
C43H36Cl2N8O5
SMILES
CC1=CNC2=C(C=C3C(=C12)[C@@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)NC(=O)NC6=CC7=C(C=C6)NC(=C7)C(=O)N8C[C@H](C9=C1C(=CNC1=C(C=C98)O)C)CCl)CCl)O
InChI
InChI=1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1
InChIKey
FONKWHRXTPJODV-DNQXCXABSA-N
Compound name
1,3-bis[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

42
References

36679
Patents

814.21857 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.22585 230.9
[M+Na]+ 837.20779 244.1
[M-H]- 813.21129 231.4
[M+NH4]+ 832.25239 236.8
[M+K]+ 853.18173 247.8
[M+H-H2O]+ 797.21583 215.8
[M+HCOO]- 859.21677 238.0
[M+CH3COO]- 873.23242 241.3
[M+Na-2H]- 835.19324 225.9
[M]+ 814.21802 262.6
[M]- 814.21912 262.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe