CID 145998393

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

Structural Information

Molecular Formula
C40H64N8O6
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@H](C)CC
InChI
InChI=1S/C40H64N8O6/c1-9-24(7)33-39(53)43-29(16-13-17-41)35(49)46-32(20-26-21-42-28-15-12-11-14-27(26)28)37(51)44-30(18-22(3)4)36(50)45-31(19-23(5)6)38(52)47-34(25(8)10-2)40(54)48-33/h11-12,14-15,21-25,29-34,42H,9-10,13,16-20,41H2,1-8H3,(H,43,53)(H,44,51)(H,45,50)(H,46,49)(H,47,52)(H,48,54)/t24-,25-,29-,30+,31-,32+,33+,34+/m1/s1
InChIKey
RBSYOKVHWGTCPP-LNXBNMIOSA-N
Compound name
(3R,6S,9S,12R,15S,18S)-3-(3-aminopropyl)-6,9-bis[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-12,15-bis(2-methylpropyl)-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

752.4949 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.50218 279.8
[M+Na]+ 775.48412 283.9
[M-H]- 751.48762 268.1
[M+NH4]+ 770.52872 276.9
[M+K]+ 791.45806 263.5
[M+H-H2O]+ 735.49216 249.7
[M+HCOO]- 797.49310 277.7
[M+CH3COO]- 811.50875 280.5
[M+Na-2H]- 773.46957 279.4
[M]+ 752.49435 291.0
[M]- 752.49545 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.