CID 6918424

Ep-51216

Structural Information

Molecular Formula
C46H58N10O5
SMILES
CC1=C(C2=CC=CC=C2N1)C[C@H](C(=O)N[C@H](CC3=C(NC4=CC=CC=C43)C)C(=O)N[C@@H](CC5=C(NC6=CC=CC=C65)C)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)CCCN
InChI
InChI=1S/C46H58N10O5/c1-26-32(29-13-4-7-16-35(29)50-26)23-39(53-42(57)20-12-22-48)44(59)55-41(25-34-28(3)52-37-18-9-6-15-31(34)37)46(61)56-40(45(60)54-38(43(49)58)19-10-11-21-47)24-33-27(2)51-36-17-8-5-14-30(33)36/h4-9,13-18,38-41,50-52H,10-12,19-25,47-48H2,1-3H3,(H2,49,58)(H,53,57)(H,54,60)(H,55,59)(H,56,61)/t38-,39+,40-,41+/m0/s1
InChIKey
DFXFDNPRHWLXON-AANMMBORSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

1
Patents

830.45917 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.46645 283.5
[M+Na]+ 853.44839 292.5
[M+NH4]+ 848.49299 290.9
[M+K]+ 869.42233 284.0
[M-H]- 829.45189 286.2
[M+Na-2H]- 851.43384 293.1
[M]+ 830.45862 289.7
[M]- 830.45972 289.7
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

patents stripe