CID 145998377

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

Structural Information

Molecular Formula
C40H54ClN9O7
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=CNC3=CC=CC=C32)CCCN)CC(=O)N)C(C)C)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C40H54ClN9O7/c1-21(2)16-29-36(53)47-30(17-23-11-13-25(41)14-12-23)39(56)50-34(22(3)4)40(57)49-32(19-33(43)51)38(55)45-28(10-7-15-42)35(52)48-31(37(54)46-29)18-24-20-44-27-9-6-5-8-26(24)27/h5-6,8-9,11-14,20-22,28-32,34,44H,7,10,15-19,42H2,1-4H3,(H2,43,51)(H,45,55)(H,46,54)(H,47,53)(H,48,52)(H,49,57)(H,50,56)/t28-,29+,30-,31+,32+,34+/m1/s1
InChIKey
BXRYGEDYOYLVLT-VKVDEGKUSA-N
Compound name
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-14-[(4-chlorophenyl)methyl]-8-(1H-indol-3-ylmethyl)-11-(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

807.3835 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.39078 264.0
[M+Na]+ 830.37272 269.1
[M-H]- 806.37622 252.9
[M+NH4]+ 825.41732 261.9
[M+K]+ 846.34666 250.4
[M+H-H2O]+ 790.38076 234.0
[M+HCOO]- 852.38170 262.9
[M+CH3COO]- 866.39735 266.0
[M+Na-2H]- 828.35817 266.8
[M]+ 807.38295 278.3
[M]- 807.38405 278.3
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.