CID 71306922

Vat yellow 10

Structural Information

Molecular Formula
C68H42N6O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC(=O)C5=CC=C(C=C5)C6=CC=C(C=C6)N=NC7=CC=C(C=C7)C8=CC=C(C=C8)C(=O)NC9=CC=CC1=C9C(=O)C2=C(C1=O)C(=CC=C2)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C68H42N6O8/c75-61-51-17-9-21-55(59(51)63(77)49-15-7-19-53(57(49)61)69-65(79)43-11-3-1-4-12-43)71-67(81)45-27-23-39(24-28-45)41-31-35-47(36-32-41)73-74-48-37-33-42(34-38-48)40-25-29-46(30-26-40)68(82)72-56-22-10-18-52-60(56)64(78)50-16-8-20-54(58(50)62(52)76)70-66(80)44-13-5-2-6-14-44/h1-38H,(H,69,79)(H,70,80)(H,71,81)(H,72,82)
InChIKey
WXNSNFJLYJBMBT-UHFFFAOYSA-N
Compound name
N-(5-benzamido-9,10-dioxoanthracen-1-yl)-4-[4-[[4-[4-[(5-benzamido-9,10-dioxoanthracen-1-yl)carbamoyl]phenyl]phenyl]diazenyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

1070.3064 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.3137 293.9
[M+Na]+ 1093.2956 306.2
[M-H]- 1069.2991 301.3
[M+NH4]+ 1088.3402 301.6
[M+K]+ 1109.2696 295.1
[M+H-H2O]+ 1053.3037 274.5
[M+HCOO]- 1115.3046 301.8
[M+CH3COO]- 1129.3203 303.6
[M+Na-2H]- 1091.2811 324.5
[M]+ 1070.3059 346.0
[M]- 1070.3069 346.0
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

patents stripe