CID 388401

Nsc683283

Structural Information

Molecular Formula
C49H62N8O21S4
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CCCCNC(=O)NCCCCC(C(=O)NC(CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)S(=O)(=O)O)N)C(=O)NC(CC4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C49H62N8O21S4/c50-37(25-29-7-15-33(16-8-29)79(67,68)69)43(58)54-39(45(60)56-41(47(62)63)27-31-11-19-35(20-12-31)81(73,74)75)5-1-3-23-52-49(66)53-24-4-2-6-40(55-44(59)38(51)26-30-9-17-34(18-10-30)80(70,71)72)46(61)57-42(48(64)65)28-32-13-21-36(22-14-32)82(76,77)78/h7-22,37-42H,1-6,23-28,50-51H2,(H,54,58)(H,55,59)(H,56,60)(H,57,61)(H,62,63)(H,64,65)(H2,52,53,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey
CIXQWZCKCUYOEY-UHFFFAOYSA-N
Compound name
2-[[2-[[2-amino-3-(4-sulfophenyl)propanoyl]amino]-6-[[5-[[2-amino-3-(4-sulfophenyl)propanoyl]amino]-6-[[1-carboxy-2-(4-sulfophenyl)ethyl]amino]-6-oxohexyl]carbamoylamino]hexanoyl]amino]-3-(4-sulfophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1226.2913 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.2986 310.8
[M+Na]+ 1249.2805 315.0
[M-H]- 1225.2840 321.5
[M+NH4]+ 1244.3251 316.0
[M+K]+ 1265.2545 306.4
[M+H-H2O]+ 1209.2886 291.1
[M+HCOO]- 1271.2895 315.4
[M+CH3COO]- 1285.3052 316.6
[M+Na-2H]- 1247.2660 348.2
[M]+ 1226.2908 350.1
[M]- 1226.2918 350.1
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

No patent data available for this compound.