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

877
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 303.7
[M+Na]+ 941.47502 298.4
[M-H]- 917.47852 308.3
[M+NH4]+ 936.51962 305.4
[M+K]+ 957.44896 302.2
[M+H-H2O]+ 901.48306 280.2
[M+HCOO]- 963.48400 304.4
[M+CH3COO]- 977.49965 305.8
[M+Na-2H]- 939.46047 345.6
[M]+ 918.48525 345.7
[M]- 918.48635 345.7
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.