CID 145999797

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

Structural Information

Molecular Formula
C38H61N9O6
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)CCCN)C(C)C)CC(C)C
InChI
InChI=1S/C38H61N9O6/c1-21(2)17-29-35(50)45-30(18-22(3)4)37(52)47-32(23(5)6)38(53)43-28(14-10-16-40)33(48)42-27(13-9-15-39)34(49)46-31(36(51)44-29)19-24-20-41-26-12-8-7-11-25(24)26/h7-8,11-12,20-23,27-32,41H,9-10,13-19,39-40H2,1-6H3,(H,42,48)(H,43,53)(H,44,51)(H,45,50)(H,46,49)(H,47,52)/t27-,28-,29+,30-,31+,32+/m1/s1
InChIKey
KZBUATJZYXFJPV-VTCXEZNHSA-N
Compound name
(3R,6R,9S,12R,15S,18S)-3,6-bis(3-aminopropyl)-18-(1H-indol-3-ylmethyl)-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

739.4745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.48178 277.3
[M+Na]+ 762.46372 280.8
[M-H]- 738.46722 264.3
[M+NH4]+ 757.50832 274.0
[M+K]+ 778.43766 262.8
[M+H-H2O]+ 722.47176 247.2
[M+HCOO]- 784.47270 274.8
[M+CH3COO]- 798.48835 277.6
[M+Na-2H]- 760.44917 277.5
[M]+ 739.47395 287.3
[M]- 739.47505 287.3
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.