CID 145998549

(3r,6s,9s,12r,15s,18s)-3-(3-aminopropyl)-18-(1h-indol-3-ylmethyl)-12,15-diisobutyl-9-isopropyl-6-methyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Structural Information

Molecular Formula
C36H56N8O6
SMILES
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)C(C)C)CC(C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CCCN
InChI
InChI=1S/C36H56N8O6/c1-19(2)15-27-33(47)42-28(16-20(3)4)35(49)44-30(21(5)6)36(50)39-22(7)31(45)40-26(13-10-14-37)32(46)43-29(34(48)41-27)17-23-18-38-25-12-9-8-11-24(23)25/h8-9,11-12,18-22,26-30,38H,10,13-17,37H2,1-7H3,(H,39,50)(H,40,45)(H,41,48)(H,42,47)(H,43,46)(H,44,49)/t22-,26+,27-,28+,29-,30-/m0/s1
InChIKey
ZTOONRVKTDUCIZ-GZQKNYDZSA-N
Compound name
(3R,6S,9S,12R,15S,18S)-3-(3-aminopropyl)-18-(1H-indol-3-ylmethyl)-6-methyl-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.4323 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.43958 268.4
[M+Na]+ 719.42152 272.5
[M-H]- 695.42502 255.8
[M+NH4]+ 714.46612 265.3
[M+K]+ 735.39546 252.9
[M+H-H2O]+ 679.42956 238.8
[M+HCOO]- 741.43050 266.3
[M+CH3COO]- 755.44615 269.4
[M+Na-2H]- 717.40697 266.7
[M]+ 696.43175 277.2
[M]- 696.43285 277.2
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.