CID 470805

Abz-thr-ile-phe.psi.[coch2]-(d or l)-ala-gln-arg-nh2

Structural Information

Molecular Formula
C41H61N11O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CC(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2=CC=CC=C2N
InChI
InChI=1S/C41H61N11O9/c1-5-22(2)33(51-40(61)34(24(4)53)52-37(58)26-14-9-10-15-27(26)42)39(60)50-30(21-25-12-7-6-8-13-25)31(54)20-23(3)36(57)49-29(17-18-32(43)55)38(59)48-28(35(44)56)16-11-19-47-41(45)46/h6-10,12-15,22-24,28-30,33-34,53H,5,11,16-21,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,48,59)(H,49,57)(H,50,60)(H,51,61)(H,52,58)(H4,45,46,47)/t22-,23?,24+,28-,29-,30-,33-,34-/m0/s1
InChIKey
YHABFLAFUDSAKN-ZGBOQAGXSA-N
Compound name
(2S)-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.4654 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.47268 292.8
[M+Na]+ 874.45462 288.7
[M-H]- 850.45812 299.0
[M+NH4]+ 869.49922 295.3
[M+K]+ 890.42856 288.2
[M+H-H2O]+ 834.46266 268.8
[M+HCOO]- 896.46360 294.9
[M+CH3COO]- 910.47925 296.7
[M+Na-2H]- 872.44007 337.8
[M]+ 851.46485 337.1
[M]- 851.46595 337.1
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

No patent data available for this compound.