CID 168010283

Ferintoic acid c

Structural Information

Molecular Formula
C46H58N8O9S
SMILES
CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)CCSC)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)CC5=CC=CC=C5
InChI
InChI=1S/C46H58N8O9S/c1-28-40(56)51-38(25-30-11-5-4-6-12-30)41(57)47-23-10-9-15-35(52-46(63)53-39(45(61)62)26-31-27-48-34-14-8-7-13-33(31)34)42(58)49-36(22-24-64-3)43(59)50-37(44(60)54(28)2)21-18-29-16-19-32(55)20-17-29/h4-8,11-14,16-17,19-20,27-28,35-39,48,55H,9-10,15,18,21-26H2,1-3H3,(H,47,57)(H,49,58)(H,50,59)(H,51,56)(H,61,62)(H2,52,53,63)
InChIKey
GRZREXKZCIMKBM-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.4047 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.41198 285.1
[M+Na]+ 921.39392 292.9
[M-H]- 897.39742 277.5
[M+NH4]+ 916.43852 284.9
[M+K]+ 937.36786 272.9
[M+H-H2O]+ 881.40196 254.2
[M+HCOO]- 943.40290 285.3
[M+CH3COO]- 957.41855 287.9
[M+Na-2H]- 919.37937 289.8
[M]+ 898.40415 307.6
[M]- 898.40525 307.6
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.