CID 470810

Qui-ile-nle.psi.[coch2]-(d or l)-2-nal-gln-arg-nh2

Structural Information

Molecular Formula
C46H61N11O7
SMILES
CCCC[C@@H](C(=O)CC(CC1=CC2=CC=CC=C2C=C1)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)C3=NC4=CC=CC=C4N=C3
InChI
InChI=1S/C46H61N11O7/c1-4-6-14-34(54-45(64)40(27(3)5-2)57-44(63)37-26-52-32-15-9-10-16-33(32)53-37)38(58)25-31(24-28-18-19-29-12-7-8-13-30(29)23-28)42(61)56-36(20-21-39(47)59)43(62)55-35(41(48)60)17-11-22-51-46(49)50/h7-10,12-13,15-16,18-19,23,26-27,31,34-36,40H,4-6,11,14,17,20-22,24-25H2,1-3H3,(H2,47,59)(H2,48,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H4,49,50,51)/t27-,31?,34-,35-,36-,40-/m0/s1
InChIKey
IDPAZTISXBLONO-QJYBULEXSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-5-[[(2S,3S)-3-methyl-2-(quinoxaline-2-carbonylamino)pentanoyl]amino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

879.4755 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.48278 288.4
[M+Na]+ 902.46472 288.4
[M-H]- 878.46822 291.2
[M+NH4]+ 897.50932 291.4
[M+K]+ 918.43866 282.7
[M+H-H2O]+ 862.47276 264.5
[M+HCOO]- 924.47370 291.2
[M+CH3COO]- 938.48935 293.3
[M+Na-2H]- 900.45017 324.8
[M]+ 879.47495 338.0
[M]- 879.47605 338.0
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.