CID 168010237

(2s)-2-[[(3s,6s,9s,12s,15r)-3-benzyl-9-(1h-indol-3-ylmethyl)-6,7-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid

Structural Information

Molecular Formula
C43H60N8O8
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC2=CNC3=CC=CC=C32)CC(C)C)NC(=O)N[C@@H](CC(C)C)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C43H60N8O8/c1-25(2)20-33-40(55)48-35(23-29-24-45-31-17-11-10-16-30(29)31)41(56)51(6)27(5)37(52)46-34(22-28-14-8-7-9-15-28)38(53)44-19-13-12-18-32(39(54)47-33)49-43(59)50-36(42(57)58)21-26(3)4/h7-11,14-17,24-27,32-36,45H,12-13,18-23H2,1-6H3,(H,44,53)(H,46,52)(H,47,54)(H,48,55)(H,57,58)(H2,49,50,59)/t27-,32+,33-,34-,35-,36-/m0/s1
InChIKey
APRDGVVSRUXGCI-IIYHYORHSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.4534 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.46068 281.8
[M+Na]+ 839.44262 286.2
[M-H]- 815.44612 273.6
[M+NH4]+ 834.48722 280.2
[M+K]+ 855.41656 266.8
[M+H-H2O]+ 799.45066 249.7
[M+HCOO]- 861.45160 280.8
[M+CH3COO]- 875.46725 283.5
[M+Na-2H]- 837.42807 286.5
[M]+ 816.45285 299.9
[M]- 816.45395 299.9
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.