CID 146000912

2-[(2s,5r,8s,11s,14r,17s)-5-(3-aminopropyl)-8-(1h-indol-3-ylmethyl)-11,14-diisobutyl-17-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

Structural Information

Molecular Formula
C35H53N9O7
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CCCN)CC(=O)N
InChI
InChI=1S/C35H53N9O7/c1-18(2)13-25-32(48)39-20(5)30(46)41-28(16-29(37)45)35(51)40-24(11-8-12-36)31(47)44-27(15-21-17-38-23-10-7-6-9-22(21)23)34(50)43-26(14-19(3)4)33(49)42-25/h6-7,9-10,17-20,24-28,38H,8,11-16,36H2,1-5H3,(H2,37,45)(H,39,48)(H,40,51)(H,41,46)(H,42,49)(H,43,50)(H,44,47)/t20-,24+,25+,26-,27-,28-/m0/s1
InChIKey
LSJKKUQODOPHBQ-DCBHDDJESA-N
Compound name
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-17-methyl-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.4068 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.41408 268.6
[M+Na]+ 734.39602 271.6
[M-H]- 710.39952 255.6
[M+NH4]+ 729.44062 265.2
[M+K]+ 750.36996 254.1
[M+H-H2O]+ 694.40406 238.8
[M+HCOO]- 756.40500 266.1
[M+CH3COO]- 770.42065 269.2
[M+Na-2H]- 732.38147 268.2
[M]+ 711.40625 277.5
[M]- 711.40735 277.5
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

No patent data available for this compound.