CID 77074

Patent blue v

Structural Information

Molecular Formula
C27H33N2O7S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1
InChIKey
DHAHKSQXIXFZJB-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

459
References

8840
Patents

561.1729 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.18018 220.4
[M+Na]+ 584.16212 229.3
[M+NH4]+ 579.20672 223.4
[M+K]+ 600.13606 224.1
[M-H]- 560.16562 223.6
[M+Na-2H]- 582.14757 226.5
[M]+ 561.17235 223.4
[M]- 561.17345 223.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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