CID 193798

Acth (4-10), phe(7)-

Structural Information

Molecular Formula
C44H59N13O10S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1C=NC=N1)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)NCC(=O)O)N
InChI
InChI=1S/C44H59N13O10S/c1-68-17-15-29(45)38(62)53-32(13-14-36(58)59)41(65)57-35(20-27-22-48-24-52-27)43(67)55-33(18-25-8-3-2-4-9-25)42(66)54-31(12-7-16-49-44(46)47)40(64)56-34(39(63)51-23-37(60)61)19-26-21-50-30-11-6-5-10-28(26)30/h2-6,8-11,21-22,24,27,29,31-35,50H,7,12-20,23,45H2,1H3,(H,51,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,57,65)(H,58,59)(H,60,61)(H4,46,47,49)/t27?,29-,31-,32-,33+,34-,35-/m0/s1
InChIKey
MASYCGZZLIHAQA-ZBBKWRRVSA-N
Compound name
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

961.42285 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.43013 305.4
[M+Na]+ 984.41207 304.4
[M-H]- 960.41557 308.8
[M+NH4]+ 979.45667 308.0
[M+K]+ 1000.3860 306.0
[M+H-H2O]+ 944.42011 280.2
[M+HCOO]- 1006.4211 307.0
[M+CH3COO]- 1020.4367 308.4
[M+Na-2H]- 982.39752 334.3
[M]+ 961.42230 351.6
[M]- 961.42340 351.6
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

No patent data available for this compound.