CID 482168

H-glu-gln-gly-trp-arg-leu-leu-oh

Structural Information

Molecular Formula
C41H64N12O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C41H64N12O11/c1-21(2)16-29(38(61)53-31(40(63)64)17-22(3)4)52-37(60)27(10-7-15-46-41(44)45)51-39(62)30(18-23-19-47-26-9-6-5-8-24(23)26)49-33(55)20-48-36(59)28(12-13-32(43)54)50-35(58)25(42)11-14-34(56)57/h5-6,8-9,19,21-22,25,27-31,47H,7,10-18,20,42H2,1-4H3,(H2,43,54)(H,48,59)(H,49,55)(H,50,58)(H,51,62)(H,52,60)(H,53,61)(H,56,57)(H,63,64)(H4,44,45,46)/t25-,27-,28-,29-,30-,31-/m0/s1
InChIKey
YJMKLZJAKZCORP-PUEDFKRLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

900.48175 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.48903 295.8
[M+Na]+ 923.47097 289.1
[M-H]- 899.47447 300.8
[M+NH4]+ 918.51557 296.9
[M+K]+ 939.44491 292.3
[M+H-H2O]+ 883.47901 271.6
[M+HCOO]- 945.47995 296.2
[M+CH3COO]- 959.49560 298.0
[M+Na-2H]- 921.45642 334.9
[M]+ 900.48120 333.3
[M]- 900.48230 333.3
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.