CID 475838

3,3'-[1,10-decanediyl-bis(carbonylamino)]-bis(1,5-nanaphthalenedisulfonic acid)

Structural Information

Molecular Formula
C30H32N2O14S4
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)NC(=O)CCCCCCCCC(=O)NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C30H32N2O14S4/c33-29(31-19-15-23-21(27(17-19)49(41,42)43)9-7-11-25(23)47(35,36)37)13-5-3-1-2-4-6-14-30(34)32-20-16-24-22(28(18-20)50(44,45)46)10-8-12-26(24)48(38,39)40/h7-12,15-18H,1-6,13-14H2,(H,31,33)(H,32,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
GRYYJHWMMUNXQN-UHFFFAOYSA-N
Compound name
3-[[10-[(4,8-disulfonaphthalen-2-yl)amino]-10-oxodecanoyl]amino]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.0736 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.08088 239.0
[M+Na]+ 795.06282 251.8
[M-H]- 771.06632 242.7
[M+NH4]+ 790.10742 245.3
[M+K]+ 811.03676 237.4
[M+H-H2O]+ 755.07086 227.0
[M+HCOO]- 817.07180 246.9
[M+CH3COO]- 831.08745 272.9
[M+Na-2H]- 793.04827 258.9
[M]+ 772.07305 272.9
[M]- 772.07415 272.9
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.