CID 44145246

73297-31-1

Structural Information

Molecular Formula
C45H17Cl3N2O7S
SMILES
C1C(=O)C=CC2=CC3=C(C=C21)C4=C5C6=C(C(=C7C8=C6C(=N4)C(=CC8=C9C(=CC(=O)C=C9NC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O)C71OO1)Cl)Cl)S(=O)C5=C3Cl
InChI
InChI=1S/C45H17Cl3N2O7S/c46-27-15-25-30-26(13-19(52)14-29(30)49-28-7-3-6-22-31(28)42(54)21-5-2-1-4-20(21)41(22)53)45(56-57-45)36-32(25)33-34-35-39(50-40(27)33)24-12-17-10-18(51)9-8-16(17)11-23(24)37(47)44(35)58(55)43(34)38(36)48/h1-9,11-15,49H,10H2
InChIKey
KSOWROAKQFIJRU-UHFFFAOYSA-N
Compound name
14,28,33-trichloro-10-[(9,10-dioxoanthracen-1-yl)amino]-30-oxospiro[30lambda4-thia-16-azanonacyclo[15.14.1.14,31.02,15.03,12.06,11.018,27.020,25.029,32]tritriaconta-1(31),2,4(33),6,9,11,13,15,17(32),18(27),19,23,25,28-tetradecaene-5,3'-dioxirane]-8,22-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.9822 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.98948 233.6
[M+Na]+ 856.97142 242.2
[M-H]- 832.97492 241.2
[M+NH4]+ 852.01602 233.0
[M+K]+ 872.94536 244.1
[M+H-H2O]+ 816.97946 219.0
[M+HCOO]- 878.98040 220.8
[M+CH3COO]- 892.99605 235.5
[M+Na-2H]- 854.95687 237.2
[M]+ 833.98165 250.0
[M]- 833.98275 250.0
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.