CID 85194475

Cyclolinopeptide d

Structural Information

Molecular Formula
C57H77N9O9S
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(C)C)CC(C)C)CCS(=O)C
InChI
InChI=1S/C57H77N9O9S/c1-8-36(6)49-56(73)59-42(25-27-76(7)75)50(67)60-43(28-34(2)3)51(68)64-47(29-35(4)5)57(74)66-26-17-24-48(66)55(72)63-45(31-38-20-13-10-14-21-38)53(70)61-44(30-37-18-11-9-12-19-37)52(69)62-46(54(71)65-49)32-39-33-58-41-23-16-15-22-40(39)41/h9-16,18-23,33-36,42-49,58H,8,17,24-32H2,1-7H3,(H,59,73)(H,60,67)(H,61,70)(H,62,69)(H,63,72)(H,64,68)(H,65,71)
InChIKey
KUHQLWAMGHDHTC-UHFFFAOYSA-N
Compound name
18,21-dibenzyl-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-3,6-bis(2-methylpropyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1063.5565 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.5638 289.1
[M+Na]+ 1086.5457 297.7
[M-H]- 1062.5492 280.3
[M+NH4]+ 1081.5903 288.4
[M+K]+ 1102.5197 274.9
[M+H-H2O]+ 1046.5538 257.5
[M+HCOO]- 1108.5547 288.7
[M+CH3COO]- 1122.5704 291.0
[M+Na-2H]- 1084.5312 284.3
[M]+ 1063.5560 310.0
[M]- 1063.5570 310.0
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

patents stripe