CID 172672

Einecs 274-999-9

Structural Information

Molecular Formula
C34H34N2O8S2
SMILES
CC(CCOS(=O)(=O)C1=CC=CC=C1)NC2=C3C(=C(C=C2)NC(C)CCOS(=O)(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C34H34N2O8S2/c1-23(19-21-43-45(39,40)25-11-5-3-6-12-25)35-29-17-18-30(32-31(29)33(37)27-15-9-10-16-28(27)34(32)38)36-24(2)20-22-44-46(41,42)26-13-7-4-8-14-26/h3-18,23-24,35-36H,19-22H2,1-2H3
InChIKey
BJGLTAKAJLZVQF-UHFFFAOYSA-N
Compound name
3-[[4-[4-(benzenesulfonyloxy)butan-2-ylamino]-9,10-dioxoanthracen-1-yl]amino]butyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

662.17566 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.18294 248.8
[M+Na]+ 685.16488 249.1
[M-H]- 661.16838 255.8
[M+NH4]+ 680.20948 248.5
[M+K]+ 701.13882 245.2
[M+H-H2O]+ 645.17292 237.8
[M+HCOO]- 707.17386 254.0
[M+CH3COO]- 721.18951 270.8
[M+Na-2H]- 683.15033 255.3
[M]+ 662.17511 255.7
[M]- 662.17621 255.7
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.