CID 5288332

Trans-4-(guanidinomethyl)-cyclohexane-l-yl-d-3-cyclohexylalanyl-l-azetidine-2-yl-d-tyrosinyl-l-homoargininamide

Structural Information

Molecular Formula
C38H61N11O6
SMILES
C1CCC(CC1)C[C@H](C(=O)N2CC[C@H]2C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N)NC(=O)C4CCC(CC4)CN=C(N)N
InChI
InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25?,26?,28-,29+,30+,31-/m0/s1
InChIKey
PCCHJIAHIWBHDQ-LYIDBXFPSA-N
Compound name
(2S)-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2R)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

767.48065 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.48793 273.5
[M+Na]+ 790.46987 270.8
[M-H]- 766.47337 272.0
[M+NH4]+ 785.51447 274.3
[M+K]+ 806.44381 272.1
[M+H-H2O]+ 750.47791 250.0
[M+HCOO]- 812.47885 274.6
[M+CH3COO]- 826.49450 277.1
[M+Na-2H]- 788.45532 311.5
[M]+ 767.48010 306.3
[M]- 767.48120 306.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe