CID 145998677

(3r,6s,9s,12r,15s,18s)-3-(3-aminopropyl)-6-(tert-butoxymethyl)-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
C41H66N8O7
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)COC(C)(C)C
InChI
InChI=1S/C41H66N8O7/c1-10-25(6)34-40(55)48-33(22-56-41(7,8)9)39(54)44-29(16-13-17-42)35(50)47-32(20-26-21-43-28-15-12-11-14-27(26)28)37(52)45-30(18-23(2)3)36(51)46-31(19-24(4)5)38(53)49-34/h11-12,14-15,21,23-25,29-34,43H,10,13,16-20,22,42H2,1-9H3,(H,44,54)(H,45,52)(H,46,51)(H,47,50)(H,48,55)(H,49,53)/t25-,29-,30+,31-,32+,33+,34+/m1/s1
InChIKey
VNDXZTYITJJTDP-TUUDMWHFSA-N
Compound name
(3R,6S,9S,12R,15S,18S)-3-(3-aminopropyl)-9-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-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

782.50543 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.51271 282.6
[M+Na]+ 805.49465 287.1
[M-H]- 781.49815 270.7
[M+NH4]+ 800.53925 279.6
[M+K]+ 821.46859 265.7
[M+H-H2O]+ 765.50269 252.4
[M+HCOO]- 827.50363 280.3
[M+CH3COO]- 841.51928 283.1
[M+Na-2H]- 803.48010 281.0
[M]+ 782.50488 291.1
[M]- 782.50598 291.1
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.