CID 474466

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

Structural Information

Molecular Formula
C41H69N11O9
SMILES
CCCC[C@@H](C(=O)CC(CCCC)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)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC=C1N
InChI
InChI=1S/C41H69N11O9/c1-6-9-14-25(36(57)50-30(19-20-32(43)55)38(59)49-29(35(44)56)18-13-21-47-41(45)46)22-31(54)28(17-10-7-2)48-39(60)33(23(4)8-3)51-40(61)34(24(5)53)52-37(58)26-15-11-12-16-27(26)42/h11-12,15-16,23-25,28-30,33-34,53H,6-10,13-14,17-22,42H2,1-5H3,(H2,43,55)(H2,44,56)(H,48,60)(H,49,59)(H,50,57)(H,51,61)(H,52,58)(H4,45,46,47)/t23-,24+,25?,28-,29-,30-,33-,34-/m0/s1
InChIKey
KDMZZSXOTBPYTN-RZHJDVKMSA-N
Compound name
(2S)-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-2-butyl-4-oxononanoyl]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

859.52795 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.53523 294.0
[M+Na]+ 882.51717 288.7
[M-H]- 858.52067 299.2
[M+NH4]+ 877.56177 295.8
[M+K]+ 898.49111 288.4
[M+H-H2O]+ 842.52521 271.1
[M+HCOO]- 904.52615 295.4
[M+CH3COO]- 918.54180 297.2
[M+Na-2H]- 880.50262 339.0
[M]+ 859.52740 334.3
[M]- 859.52850 334.3
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

No patent data available for this compound.