CID 16728562

(2s)-2-[[(3s,6r,9s,12s,15s)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxo-ethyl]-9-isobutyl-7-methyl-2,5,8,11,14-pentaoxo-12-sec-butyl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methyl-pentanoic acid

Structural Information

Molecular Formula
C46H66N8O10
SMILES
CCC(C)[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)N[C@@H](C(C)CC)C(=O)O)CC2=CC=CC=C2)CC(=O)C3=CC=CC=C3NC=O)C)CC(C)C
InChI
InChI=1S/C46H66N8O10/c1-8-28(5)38-43(60)50-35(23-27(3)4)44(61)54(7)36(25-37(56)31-19-13-14-20-32(31)48-26-55)42(59)49-34(24-30-17-11-10-12-18-30)40(57)47-22-16-15-21-33(41(58)52-38)51-46(64)53-39(45(62)63)29(6)9-2/h10-14,17-20,26-29,33-36,38-39H,8-9,15-16,21-25H2,1-7H3,(H,47,57)(H,48,55)(H,49,59)(H,50,60)(H,52,58)(H,62,63)(H2,51,53,64)/t28?,29?,33-,34-,35-,36+,38-,39-/m0/s1
InChIKey
FYTATIUQMKHZFF-LXMGIZMMSA-N
Compound name
(2S)-2-[[(3S,6R,9S,12S,15S)-3-benzyl-12-butan-2-yl-6-[2-(2-formamidophenyl)-2-oxoethyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

890.4902 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.49748 302.2
[M+Na]+ 913.47942 304.0
[M-H]- 889.48292 295.7
[M+NH4]+ 908.52402 300.1
[M+K]+ 929.45336 281.7
[M+H-H2O]+ 873.48746 269.2
[M+HCOO]- 935.48840 300.3
[M+CH3COO]- 949.50405 302.6
[M+Na-2H]- 911.46487 316.3
[M]+ 890.48965 321.4
[M]- 890.49075 321.4
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.