CID 5481392

Arg-val-leu-r-phe-glu-ala-nle-nh2

Structural Information

Molecular Formula
C40H69N11O8
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)46-22-27(21-26-13-10-9-11-14-26)48-38(58)31(20-23(2)3)50-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,58)(H,49,55)(H,50,59)(H,51,56)(H,52,53)(H4,43,44,45)/t25-,27-,28-,29-,30-,31-,33-/m0/s1
InChIKey
DGCDCOSSVJCNSA-UQGDEETHSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

831.5331 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.54038 290.4
[M+Na]+ 854.52232 285.7
[M-H]- 830.52582 295.5
[M+NH4]+ 849.56692 292.4
[M+K]+ 870.49626 285.2
[M+H-H2O]+ 814.53036 267.5
[M+HCOO]- 876.53130 292.1
[M+CH3COO]- 890.54695 294.1
[M+Na-2H]- 852.50777 335.3
[M]+ 831.53255 332.9
[M]- 831.53365 332.9
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.