CID 123993

Acth 4-9

Structural Information

Molecular Formula
C42H56N12O9S
SMILES
CSCCC(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N
InChI
InChI=1S/C42H56N12O9S/c1-64-17-15-28(43)36(57)50-31(13-14-35(55)56)38(59)53-33(20-26-22-46-23-49-26)40(61)52-32(18-24-8-3-2-4-9-24)39(60)51-30(12-7-16-47-42(44)45)37(58)54-34(41(62)63)19-25-21-48-29-11-6-5-10-27(25)29/h2-6,8-11,21-23,28,30-34,48H,7,12-20,43H2,1H3,(H,46,49)(H,50,57)(H,51,60)(H,52,61)(H,53,59)(H,54,58)(H,55,56)(H,62,63)(H4,44,45,47)/t28?,30-,31-,32-,33-,34-/m0/s1
InChIKey
CLUQWSRYSHBBDD-DYXFYOPSSA-N
Compound name
(4S)-4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

189
Patents

904.40137 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.40865 291.0
[M+Na]+ 927.39059 301.6
[M+NH4]+ 922.43519 300.7
[M+K]+ 943.36453 289.9
[M-H]- 903.39409 295.1
[M+Na-2H]- 925.37604 310.8
[M]+ 904.40082 299.6
[M]- 904.40192 299.6
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