CID 136138874

Dtxsid401015305

Structural Information

Molecular Formula
C58H56N6O12
SMILES
CC1=CC(=C(C=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)C(=O)OC(C)C)C(=O)OC(C)C)C)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(=O)OC(C)C)C(=O)OC(C)C
InChI
InChI=1S/C58H56N6O12/c1-29(2)73-55(69)37-19-21-41(57(71)75-31(5)6)47(27-37)61-63-49-39-17-13-11-15-35(39)25-43(51(49)65)53(67)59-45-23-34(10)46(24-33(45)9)60-54(68)44-26-36-16-12-14-18-40(36)50(52(44)66)64-62-48-28-38(56(70)74-30(3)4)20-22-42(48)58(72)76-32(7)8/h11-32,65-66H,1-10H3,(H,59,67)(H,60,68)
InChIKey
LTUBIUJLEIJQCO-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-[[3-[[4-[[4-[[2,5-bis(propan-2-yloxycarbonyl)phenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

1028.3956 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.4029 316.1
[M+Na]+ 1051.3848 322.9
[M+NH4]+ 1046.4294 323.0
[M+K]+ 1067.3588 319.5
[M-H]- 1027.3883 319.3
[M+Na-2H]- 1049.3703 343.2
[M]+ 1028.3951 322.1
[M]- 1028.3961 322.1
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