CID 145998350

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

Structural Information

Molecular Formula
C39H61N11O7
SMILES
CC[C@@H](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)CC(C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC(=O)N
InChI
InChI=1S/C39H61N11O7/c1-7-22(6)32-38(57)49-30(18-31(40)51)36(55)45-26(13-10-14-43-39(41)42)33(52)48-29(17-23-19-44-25-12-9-8-11-24(23)25)35(54)46-27(15-20(2)3)34(53)47-28(16-21(4)5)37(56)50-32/h8-9,11-12,19-22,26-30,32,44H,7,10,13-18H2,1-6H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,53)(H,48,52)(H,49,57)(H,50,56)(H4,41,42,43)/t22-,26-,27+,28-,29+,30+,32+/m1/s1
InChIKey
JUUJUOZOKQGXRK-NGYXRNFPSA-N
Compound name
2-[(2S,5R,8S,11S,14R,17S)-17-[(2R)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-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

795.4755 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.48278 286.8
[M+Na]+ 818.46472 288.4
[M-H]- 794.46822 275.2
[M+NH4]+ 813.50932 283.6
[M+K]+ 834.43866 272.5
[M+H-H2O]+ 778.47276 255.8
[M+HCOO]- 840.47370 283.9
[M+CH3COO]- 854.48935 286.5
[M+Na-2H]- 816.45017 292.0
[M]+ 795.47495 301.7
[M]- 795.47605 301.7
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.