CID 15297104

Ferintoic acid b

Structural Information

Molecular Formula
C47H60N8O9
SMILES
CCC(C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)CC4=CC=CC=C4)C)C)CCC5=CC=C(C=C5)O
InChI
InChI=1S/C47H60N8O9/c1-5-28(2)40-44(60)50-37(23-20-30-18-21-33(56)22-19-30)45(61)55(4)29(3)41(57)51-38(25-31-13-7-6-8-14-31)42(58)48-24-12-11-17-36(43(59)54-40)52-47(64)53-39(46(62)63)26-32-27-49-35-16-10-9-15-34(32)35/h6-10,13-16,18-19,21-22,27-29,36-40,49,56H,5,11-12,17,20,23-26H2,1-4H3,(H,48,58)(H,50,60)(H,51,57)(H,54,59)(H,62,63)(H2,52,53,64)/t28?,29-,36+,37-,38-,39-,40-/m0/s1
InChIKey
RZGOIGKRVXBOMH-SJZUUZHTSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-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

880.4483 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.45558 284.1
[M+Na]+ 903.43752 289.8
[M-H]- 879.44102 276.4
[M+NH4]+ 898.48212 283.1
[M+K]+ 919.41146 270.5
[M+H-H2O]+ 863.44556 251.7
[M+HCOO]- 925.44650 283.6
[M+CH3COO]- 939.46215 286.2
[M+Na-2H]- 901.42297 289.3
[M]+ 880.44775 303.9
[M]- 880.44885 303.9
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.