CID 146000052

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

Structural Information

Molecular Formula
C37H57N9O7S
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)CCSC)CC(C)C
InChI
InChI=1S/C37H57N9O7S/c1-20(2)15-27-34(50)42-26(12-14-54-5)33(49)46-30(18-31(39)47)37(53)41-25(11-8-13-38)32(48)45-29(17-22-19-40-24-10-7-6-9-23(22)24)36(52)44-28(16-21(3)4)35(51)43-27/h6-7,9-10,19-21,25-30,40H,8,11-18,38H2,1-5H3,(H2,39,47)(H,41,53)(H,42,50)(H,43,51)(H,44,52)(H,45,48)(H,46,49)/t25-,26+,27-,28+,29+,30+/m1/s1
InChIKey
SKOOOOFCIUOLES-DYXWLRBRSA-N
Compound name
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.41016 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.41744 277.2
[M+Na]+ 794.39938 282.2
[M-H]- 770.40288 265.1
[M+NH4]+ 789.44398 274.8
[M+K]+ 810.37332 263.4
[M+H-H2O]+ 754.40742 248.4
[M+HCOO]- 816.40836 275.5
[M+CH3COO]- 830.42401 278.3
[M+Na-2H]- 792.38483 277.6
[M]+ 771.40961 291.0
[M]- 771.41071 291.0
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.