CID 9876430

Hp-228

Structural Information

Molecular Formula
C47H65N15O9
SMILES
CCCC[C@@H](C(=O)N[C@@H](CCC(=O)N)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)NCC(=O)N)NC(=O)C
InChI
InChI=1S/C47H65N15O9/c1-3-4-14-33(57-27(2)63)42(67)59-35(17-18-39(48)64)44(69)62-38(22-30-24-52-26-56-30)46(71)60-36(20-28-11-6-5-7-12-28)45(70)58-34(16-10-19-53-47(50)51)43(68)61-37(41(66)55-25-40(49)65)21-29-23-54-32-15-9-8-13-31(29)32/h5-9,11-13,15,23-24,26,33-38,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,48,64)(H2,49,65)(H,52,56)(H,55,66)(H,57,63)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,50,51,53)/t33-,34-,35-,36+,37+,38-/m0/s1
InChIKey
UHKZNDVUBSEJJO-XAYNKGEHSA-N
Compound name
(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-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-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

69
Patents

983.509 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.51628 307.9
[M+Na]+ 1006.4982 318.8
[M+NH4]+ 1001.5428 319.2
[M+K]+ 1022.4722 305.5
[M-H]- 982.50172 314.3
[M+Na-2H]- 1004.4837 327.8
[M]+ 983.50845 318.4
[M]- 983.50955 318.4
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

patents stripe