CID 166287

72391-24-3

Structural Information

Molecular Formula
C36H34ClN3O7S
SMILES
CC1=C(C=CC(=C1OC2=CC=C(C=C2)NC3=C4C(=C(C=C3)NC5CCCCC5)C(=O)C6=CC=CC=C6C4=O)CNC(=O)CCl)S(=O)(=O)O
InChI
InChI=1S/C36H34ClN3O7S/c1-21-30(48(44,45)46)18-11-22(20-38-31(41)19-37)36(21)47-25-14-12-24(13-15-25)40-29-17-16-28(39-23-7-3-2-4-8-23)32-33(29)35(43)27-10-6-5-9-26(27)34(32)42/h5-6,9-18,23,39-40H,2-4,7-8,19-20H2,1H3,(H,38,41)(H,44,45,46)
InChIKey
YWLMXTSXYSGERY-UHFFFAOYSA-N
Compound name
4-[[(2-chloroacetyl)amino]methyl]-3-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-2-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

687.1806 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.18788 252.0
[M+Na]+ 710.16982 253.5
[M-H]- 686.17332 262.0
[M+NH4]+ 705.21442 251.2
[M+K]+ 726.14376 249.0
[M+H-H2O]+ 670.17786 240.8
[M+HCOO]- 732.17880 256.0
[M+CH3COO]- 746.19445 280.0
[M+Na-2H]- 708.15527 253.8
[M]+ 687.18005 255.2
[M]- 687.18115 255.2
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.