CID 92043572

Trypsinogen

Structural Information

Molecular Formula
C39H55N9O17
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C39H55N9O17/c1-19(41)38(63)48-13-7-11-27(48)37(62)47-22(14-20-8-3-2-4-9-20)32(57)43-24(16-29(51)52)34(59)45-26(18-31(55)56)36(61)46-25(17-30(53)54)35(60)44-23(15-28(49)50)33(58)42-21(39(64)65)10-5-6-12-40/h2-4,8-9,19,21-27H,5-7,10-18,40-41H2,1H3,(H,42,58)(H,43,57)(H,44,60)(H,45,59)(H,46,61)(H,47,62)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,64,65)/t19-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
NDIORHLFYZGYPG-FNRPHRCSSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1987
References

0
Patents

921.3716 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.37888 289.9
[M+Na]+ 944.36082 299.0
[M+NH4]+ 939.40542 299.8
[M+K]+ 960.33476 289.1
[M-H]- 920.36432 294.2
[M+Na-2H]- 942.34627 316.7
[M]+ 921.37105 298.7
[M]- 921.37215 298.7
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

No patent data available for this compound.