CID 6437864

Fk 224

Structural Information

Molecular Formula
C54H72N8O13
SMILES
CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/C3=CC=C(C=C3)O)/N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C
InChI
InChI=1S/C54H72N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9,11-16,18-21,23-24,28,31-33,39-42,46-47,63-65H,7-8,10,17,22,25-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b43-28-
InChIKey
BEWCDVTWUFJSSM-MBMPTNJISA-N
Compound name
N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-(2-pentylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

6
Patents

1040.5219 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.5292 312.2
[M+Na]+ 1063.5111 315.5
[M-H]- 1039.5146 304.4
[M+NH4]+ 1058.5557 310.0
[M+K]+ 1079.4851 291.7
[M+H-H2O]+ 1023.5192 281.5
[M+HCOO]- 1085.5201 310.0
[M+CH3COO]- 1099.5358 312.0
[M+Na-2H]- 1061.4966 324.0
[M]+ 1040.5214 327.1
[M]- 1040.5224 327.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe