CID 3034013

Carzelesin

Structural Information

Molecular Formula
C41H37ClN6O5
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C7C(=CNC7=C(C=C65)OC(=O)NC8=CC=CC=C8)C)CCl
InChI
InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1
InChIKey
BBZDXMBRAFTCAA-AREMUKBSSA-N
Compound name
[(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

27657
Patents

728.2514 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.25868 257.9
[M+Na]+ 751.24062 262.1
[M-H]- 727.24412 273.3
[M+NH4]+ 746.28522 260.0
[M+K]+ 767.21456 259.1
[M+H-H2O]+ 711.24866 250.8
[M+HCOO]- 773.24960 269.2
[M+CH3COO]- 787.26525 262.6
[M+Na-2H]- 749.22607 251.5
[M]+ 728.25085 269.1
[M]- 728.25195 269.1
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