CID 6320665

Nh2-arg-ala-trp-val-ala-cooh

Structural Information

Molecular Formula
C28H43N9O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C28H43N9O6/c1-14(2)22(26(41)35-16(4)27(42)43)37-25(40)21(12-17-13-33-20-10-6-5-8-18(17)20)36-23(38)15(3)34-24(39)19(29)9-7-11-32-28(30)31/h5-6,8,10,13-16,19,21-22,33H,7,9,11-12,29H2,1-4H3,(H,34,39)(H,35,41)(H,36,38)(H,37,40)(H,42,43)(H4,30,31,32)/t15-,16-,19-,21-,22-/m0/s1
InChIKey
VZCOXHOSTCZWHP-ZHDBJLHOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.3336 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.34088 243.6
[M+Na]+ 624.32282 243.6
[M-H]- 600.32632 245.7
[M+NH4]+ 619.36742 246.7
[M+K]+ 640.29676 244.8
[M+H-H2O]+ 584.33086 223.0
[M+HCOO]- 646.33180 247.6
[M+CH3COO]- 660.34745 283.2
[M+Na-2H]- 622.30827 276.2
[M]+ 601.33305 285.7
[M]- 601.33415 285.7
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.