CID 145998398

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

Structural Information

Molecular Formula
C39H61N9O7
SMILES
CC(C)C[C@H]1C(=O)N([C@@H](C(=O)N[C@H](C(=O)N(C(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN)CC(=O)N)C)C(C)C)CC(C)C)C
InChI
InChI=1S/C39H61N9O7/c1-21(2)16-29-38(54)47(7)30(17-22(3)4)37(53)46-33(23(5)6)39(55)48(8)31(19-32(41)49)36(52)43-27(14-11-15-40)34(50)44-28(35(51)45-29)18-24-20-42-26-13-10-9-12-25(24)26/h9-10,12-13,20-23,27-31,33,42H,11,14-19,40H2,1-8H3,(H2,41,49)(H,43,52)(H,44,50)(H,45,51)(H,46,53)/t27-,28+,29+,30-,31?,33+/m1/s1
InChIKey
IWSKDPKSPRQHNJ-WBAYFLCFSA-N
Compound name
2-[(5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-1,13-dimethyl-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.4694 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.47668 284.5
[M+Na]+ 790.45862 288.3
[M-H]- 766.46212 273.3
[M+NH4]+ 785.50322 281.8
[M+K]+ 806.43256 267.8
[M+H-H2O]+ 750.46666 255.1
[M+HCOO]- 812.46760 282.4
[M+CH3COO]- 826.48325 285.1
[M+Na-2H]- 788.44407 286.1
[M]+ 767.46885 297.0
[M]- 767.46995 297.0
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.