CID 131698042

Urinary trypsin inhibitor

Structural Information

Molecular Formula
C40H66N14O9S
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C40H66N14O9S/c1-4-22(2)31(38(62)63)53-35(59)27(19-24-11-6-5-7-12-24)51-32(56)23(3)49-34(58)26(14-9-17-47-40(44)45)50-36(60)28(21-64)52-37(61)29-15-10-18-54(29)30(55)20-48-33(57)25(41)13-8-16-46-39(42)43/h5-7,11-12,22-23,25-29,31,64H,4,8-10,13-21,41H2,1-3H3,(H,48,57)(H,49,58)(H,50,60)(H,51,56)(H,52,61)(H,53,59)(H,62,63)(H4,42,43,46)(H4,44,45,47)/t22-,23-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKey
HIEUQZYAECARKW-JQYOFTOCSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

873
References

0
Patents

918.4858 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.49308 294.9
[M+Na]+ 941.47502 304.3
[M+NH4]+ 936.51962 305.3
[M+K]+ 957.44896 290.4
[M-H]- 917.47852 299.2
[M+Na-2H]- 939.46047 320.5
[M]+ 918.48525 304.3
[M]- 918.48635 304.3
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.