CID 465908

Chembl138757

Structural Information

Molecular Formula
C27H22Cl2N4O7
SMILES
COC1C(OC(C(C1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)N(C5=O)N)CO
InChI
InChI=1S/C27H22Cl2N4O7/c1-39-24-13(8-34)40-27(23(36)22(24)35)32-20-10(5-3-7-12(20)29)15-17-16(25(37)33(30)26(17)38)14-9-4-2-6-11(28)18(9)31-19(14)21(15)32/h2-7,13,22-24,27,31,34-36H,8,30H2,1H3
InChIKey
JWTVUMQBSARDKR-UHFFFAOYSA-N
Compound name
13-amino-5,21-dichloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.08655 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.09383 232.0
[M+Na]+ 607.07577 244.8
[M-H]- 583.07927 238.2
[M+NH4]+ 602.12037 240.0
[M+K]+ 623.04971 239.6
[M+H-H2O]+ 567.08381 227.7
[M+HCOO]- 629.08475 232.1
[M+CH3COO]- 643.10040 238.7
[M+Na-2H]- 605.06122 226.3
[M]+ 584.08600 242.3
[M]- 584.08710 242.3
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.