CID 136075914

Benzenesulfonic acid, ar,ar'-((9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)bis(imino(1-methyl-2,1-ethanediyl)))bis(ar-((benzoylamino)methyl)-, sodium salt

Structural Information

Molecular Formula
C42H38N4O7S
SMILES
CC1CN=C2C=CC(=NCC(C(C3=C(C1NC(=O)C4=CC=CC=C4)C=CC=C3S(=O)(=O)O)NC(=O)C5=CC=CC=C5)C)C6=C(C7=CC=CC=C7C(=C26)O)O
InChI
InChI=1S/C42H38N4O7S/c1-24-22-43-31-20-21-32(36-35(31)39(47)28-16-9-10-17-29(28)40(36)48)44-23-25(2)38(46-42(50)27-14-7-4-8-15-27)34-30(18-11-19-33(34)54(51,52)53)37(24)45-41(49)26-12-5-3-6-13-26/h3-21,24-25,37-38,47-48H,22-23H2,1-2H3,(H,45,49)(H,46,50)(H,51,52,53)
InChIKey
QUXISMBFXWXIGW-UHFFFAOYSA-N
Compound name
5,12-dibenzamido-18,25-dihydroxy-4,13-dimethyl-2,15-diazapentacyclo[14.10.2.06,11.017,26.019,24]octacosa-1,6(11),7,9,15,17,19,21,23,25,27-undecaene-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.2461 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.25338 258.6
[M+Na]+ 765.23532 260.3
[M-H]- 741.23882 260.1
[M+NH4]+ 760.27992 251.3
[M+K]+ 781.20926 258.1
[M+H-H2O]+ 725.24336 250.2
[M+HCOO]- 787.24430 258.8
[M+CH3COO]- 801.25995 258.0
[M+Na-2H]- 763.22077 284.3
[M]+ 742.24555 259.7
[M]- 742.24665 259.7
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.