CID 146001000

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

Structural Information

Molecular Formula
C37H58N8O7
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)CO
InChI
InChI=1S/C37H58N8O7/c1-7-22(6)31-37(52)44-30(19-46)36(51)40-26(13-10-14-38)32(47)43-29(17-23-18-39-25-12-9-8-11-24(23)25)34(49)41-27(15-20(2)3)33(48)42-28(16-21(4)5)35(50)45-31/h8-9,11-12,18,20-22,26-31,39,46H,7,10,13-17,19,38H2,1-6H3,(H,40,51)(H,41,49)(H,42,48)(H,43,47)(H,44,52)(H,45,50)/t22-,26-,27+,28-,29+,30+,31+/m1/s1
InChIKey
MWEAHFANIXGDTQ-FNDBBPQXSA-N
Compound name
(3R,6S,9S,12R,15S,18S)-3-(3-aminopropyl)-9-[(2R)-butan-2-yl]-6-(hydroxymethyl)-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

726.4429 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.45018 271.3
[M+Na]+ 749.43212 274.8
[M-H]- 725.43562 258.4
[M+NH4]+ 744.47672 267.8
[M+K]+ 765.40606 255.8
[M+H-H2O]+ 709.44016 241.5
[M+HCOO]- 771.44110 268.8
[M+CH3COO]- 785.45675 271.8
[M+Na-2H]- 747.41757 269.5
[M]+ 726.44235 278.9
[M]- 726.44345 278.9
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.