CID 145998388

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

Structural Information

Molecular Formula
C38H59N9O7
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N(C(C(=O)N[C@H](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
InChI
InChI=1S/C38H59N9O7/c1-20(2)15-27-34(50)46-30(16-21(3)4)38(54)47(7)32(22(5)6)37(53)45-29(18-31(40)48)36(52)42-26(13-10-14-39)33(49)44-28(35(51)43-27)17-23-19-41-25-12-9-8-11-24(23)25/h8-9,11-12,19-22,26-30,32,41H,10,13-18,39H2,1-7H3,(H2,40,48)(H,42,52)(H,43,51)(H,44,49)(H,45,53)(H,46,50)/t26-,27+,28+,29+,30-,32?/m1/s1
InChIKey
WSKOWXWLQNPVSX-YSZFUPRPSA-N
Compound name
2-[(2S,5R,8S,11S,14R)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-16-methyl-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

753.45374 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.46102 279.7
[M+Na]+ 776.44296 283.1
[M-H]- 752.44646 268.1
[M+NH4]+ 771.48756 276.8
[M+K]+ 792.41690 263.8
[M+H-H2O]+ 736.45100 249.9
[M+HCOO]- 798.45194 277.5
[M+CH3COO]- 812.46759 280.3
[M+Na-2H]- 774.42841 280.9
[M]+ 753.45319 291.6
[M]- 753.45429 291.6
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.