CID 391012

Nsc689423

Structural Information

Molecular Formula
C48H56N12O8
SMILES
C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CCCCN)CO)CC7=CN=CN7
InChI
InChI=1S/C48H56N12O8/c49-17-9-8-16-36-44(64)57-37(18-28-10-2-1-3-11-28)45(65)59-39(20-30-23-52-35-15-7-5-13-33(30)35)46(66)58-38(19-29-22-51-34-14-6-4-12-32(29)34)43(63)53-25-42(62)55-40(21-31-24-50-27-54-31)47(67)60-41(26-61)48(68)56-36/h1-7,10-15,22-24,27,36-41,51-52,61H,8-9,16-21,25-26,49H2,(H,50,54)(H,53,63)(H,55,62)(H,56,68)(H,57,64)(H,58,66)(H,59,65)(H,60,67)
InChIKey
NETQLBLALAPADY-UHFFFAOYSA-N
Compound name
12-(4-aminobutyl)-9-benzyl-15-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-3,6-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.4344 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.44168 254.7
[M+Na]+ 951.42362 262.5
[M-H]- 927.42712 240.4
[M+NH4]+ 946.46822 252.5
[M+K]+ 967.39756 247.9
[M+H-H2O]+ 911.43166 224.1
[M+HCOO]- 973.43260 253.4
[M+CH3COO]- 987.44825 256.4
[M+Na-2H]- 949.40907 240.3
[M]+ 928.43385 267.2
[M]- 928.43495 267.2
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.