CID 145999708

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

Structural Information

Molecular Formula
C35H55ClN8O7
SMILES
CC(C)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)CC2=CC=C(C=C2)Cl)CCCN)CC(=O)N)C(C)C)CC(C)C
InChI
InChI=1S/C35H55ClN8O7/c1-18(2)14-24-31(47)41-25(15-19(3)4)34(50)44-29(20(5)6)35(51)43-27(17-28(38)45)33(49)39-23(8-7-13-37)30(46)42-26(32(48)40-24)16-21-9-11-22(36)12-10-21/h9-12,18-20,23-27,29H,7-8,13-17,37H2,1-6H3,(H2,38,45)(H,39,49)(H,40,48)(H,41,47)(H,42,46)(H,43,51)(H,44,50)/t23-,24+,25-,26-,27+,29+/m1/s1
InChIKey
PDKIUGBNHBWLIW-BYPLGEPSSA-N
Compound name
2-[(2S,5R,8R,11S,14R,17S)-5-(3-aminopropyl)-8-[(4-chlorophenyl)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

734.38824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.39552 263.5
[M+Na]+ 757.37746 266.1
[M-H]- 733.38096 252.0
[M+NH4]+ 752.42206 260.3
[M+K]+ 773.35140 244.6
[M+H-H2O]+ 717.38550 234.2
[M+HCOO]- 779.38644 261.5
[M+CH3COO]- 793.40209 279.7
[M+Na-2H]- 755.36291 272.3
[M]+ 734.38769 273.5
[M]- 734.38879 273.5
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.