CID 146001182

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

Structural Information

Molecular Formula
C36H58N8O8
SMILES
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CC(C)C)CC2=CC=C(C=C2)OC)CCCN)CC(=O)N)C(C)C
InChI
InChI=1S/C36H58N8O8/c1-19(2)15-25-32(47)41-26(16-20(3)4)35(50)44-30(21(5)6)36(51)43-28(18-29(38)45)34(49)39-24(9-8-14-37)31(46)42-27(33(48)40-25)17-22-10-12-23(52-7)13-11-22/h10-13,19-21,24-28,30H,8-9,14-18,37H2,1-7H3,(H2,38,45)(H,39,49)(H,40,48)(H,41,47)(H,42,46)(H,43,51)(H,44,50)/t24-,25+,26-,27?,28+,30+/m1/s1
InChIKey
IRWPIWCMTZXIBD-YLVJBNGISA-N
Compound name
2-[(2S,5R,11S,14R,17S)-5-(3-aminopropyl)-8-[(4-methoxyphenyl)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

730.43774 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.44502 278.1
[M+Na]+ 753.42696 280.0
[M-H]- 729.43046 266.2
[M+NH4]+ 748.47156 274.5
[M+K]+ 769.40090 258.3
[M+H-H2O]+ 713.43500 248.2
[M+HCOO]- 775.43594 275.3
[M+CH3COO]- 789.45159 282.0
[M+Na-2H]- 751.41241 285.2
[M]+ 730.43719 287.0
[M]- 730.43829 287.0
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.