CID 170156

Dtxsid10889989

Structural Information

Molecular Formula
C37H46N6O10S2
SMILES
CC1=C(C(N=C1C=C2C(=C(C(=O)N2)C)C=C)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)NCCS(=O)(=O)O)CCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C37H46N6O10S2/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30/h7-8,17-18,33,40H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53)
InChIKey
UTKVRKBXINFLIH-UHFFFAOYSA-N
Compound name
2-[3-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxo-3-(2-sulfoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.27167 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.27895 252.6
[M+Na]+ 821.26089 262.8
[M-H]- 797.26439 252.6
[M+NH4]+ 816.30549 256.4
[M+K]+ 837.23483 258.9
[M+H-H2O]+ 781.26893 236.1
[M+HCOO]- 843.26987 257.4
[M+CH3COO]- 857.28552 286.7
[M+Na-2H]- 819.24634 254.3
[M]+ 798.27112 272.6
[M]- 798.27222 272.6
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.