CID 451436

Chembl413860

Structural Information

Molecular Formula
C41H38N4O21S6
SMILES
CC(C)C1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(C)C
InChI
InChI=1S/C41H38N4O21S6/c1-19(2)25-7-5-21(39(46)42-29-9-11-33(69(55,56)57)27-15-23(67(49,50)51)17-35(37(27)29)71(61,62)63)13-31(25)44-41(48)45-32-14-22(6-8-26(32)20(3)4)40(47)43-30-10-12-34(70(58,59)60)28-16-24(68(52,53)54)18-36(38(28)30)72(64,65)66/h5-20H,1-4H3,(H,42,46)(H,43,47)(H2,44,45,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
JPBPXVLSXQSRGO-UHFFFAOYSA-N
Compound name
8-[[4-propan-2-yl-3-[[2-propan-2-yl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1114.0353 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.0426 273.4
[M+Na]+ 1137.0245 287.9
[M-H]- 1113.0280 283.5
[M+NH4]+ 1132.0691 282.0
[M+K]+ 1152.9985 272.8
[M+H-H2O]+ 1097.0326 264.0
[M+HCOO]- 1159.0335 282.6
[M+CH3COO]- 1173.0492 284.7
[M+Na-2H]- 1135.0100 299.5
[M]+ 1114.0348 316.7
[M]- 1114.0358 316.7
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.