CID 135511075

3-({4-[(1e)-2-(methoxycarbonyl)vinyl]phenyl}diazenyl)-7-({[6-({4-[(1e)-2-(methoxycarbonyl)vinyl]phenyl}diazenyl)-5-hydroxy-7-sulfo(2-naphthyl)]amino}carbonylamino)-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C41H32N6O13S2
SMILES
COC(=O)/C=C/C1=CC=C(C=C1)N=NC2=C(C=C3C(=C2O)C=CC(=C3)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)/C=C/C(=O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H32N6O13S2/c1-59-35(48)17-7-23-3-9-27(10-4-23)44-46-37-33(61(53,54)55)21-25-19-29(13-15-31(25)39(37)50)42-41(52)43-30-14-16-32-26(20-30)22-34(62(56,57)58)38(40(32)51)47-45-28-11-5-24(6-12-28)8-18-36(49)60-2/h3-22,50-51H,1-2H3,(H2,42,43,52)(H,53,54,55)(H,56,57,58)/b17-7+,18-8+,46-44?,47-45?
InChIKey
WWBGCZDPCWOXDU-ZNWSLXDJSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.14685 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.15413 285.0
[M+Na]+ 903.13607 295.7
[M-H]- 879.13957 290.1
[M+NH4]+ 898.18067 291.3
[M+K]+ 919.11001 283.4
[M+H-H2O]+ 863.14411 267.8
[M+HCOO]- 925.14505 291.7
[M+CH3COO]- 939.16070 294.1
[M+Na-2H]- 901.12152 313.1
[M]+ 880.14630 328.3
[M]- 880.14740 328.3
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.