CID 168010334

Ferintoic acid d

Structural Information

Molecular Formula
C46H58N8O10S
SMILES
CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)CCS(=O)C)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)CC5=CC=CC=C5
InChI
InChI=1S/C46H58N8O10S/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(22-24-65(3)64)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
OLIRGDANIKUFAM-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylsulfinylethyl)-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

914.39966 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.40694 285.0
[M+Na]+ 937.38888 292.2
[M-H]- 913.39238 278.3
[M+NH4]+ 932.43348 284.9
[M+K]+ 953.36282 272.1
[M+H-H2O]+ 897.39692 253.9
[M+HCOO]- 959.39786 285.3
[M+CH3COO]- 973.41351 287.8
[M+Na-2H]- 935.37433 290.4
[M]+ 914.39911 308.5
[M]- 914.40021 308.5
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.