CID 49768150

Nh2-arg-val-leu-nphe-glu-ala-nle-nh2

Structural Information

Molecular Formula
C40H66N12O11
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])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/C40H66N12O11/c1-7-8-11-27(33(42)55)47-34(56)23(6)46-36(58)28(16-17-31(53)54)48-38(60)30(20-24-12-14-25(15-13-24)52(62)63)49-37(59)29(19-21(2)3)50-39(61)32(22(4)5)51-35(57)26(41)10-9-18-45-40(43)44/h12-15,21-23,26-30,32H,7-11,16-20,41H2,1-6H3,(H2,42,55)(H,46,58)(H,47,56)(H,48,60)(H,49,59)(H,50,61)(H,51,57)(H,53,54)(H4,43,44,45)/t23-,26-,27-,28-,29-,30-,32-/m0/s1
InChIKey
HHGHJGNXNMUNRM-APYWWOEASA-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-(4-nitrophenyl)propanoyl]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

0
References

0
Patents

890.4974 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.50468 288.4
[M+Na]+ 913.48662 281.6
[M-H]- 889.49012 295.9
[M+NH4]+ 908.53122 290.9
[M+K]+ 929.46056 282.4
[M+H-H2O]+ 873.49466 266.9
[M+HCOO]- 935.49560 290.5
[M+CH3COO]- 949.51125 292.4
[M+Na-2H]- 911.47207 341.7
[M]+ 890.49685 336.3
[M]- 890.49795 336.3
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.