CID 5481562

Arnypeal

Structural Information

Molecular Formula
C41H64N12O13
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C41H64N12O13/c1-20(2)17-29(40(65)66)52-34(59)22(4)47-35(60)26(13-14-32(56)57)49-38(63)30-8-6-16-53(30)39(64)28(18-23-9-11-24(54)12-10-23)51-37(62)27(19-31(43)55)50-36(61)25(48-33(58)21(3)42)7-5-15-46-41(44)45/h9-12,20-22,25-30,54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H,47,60)(H,48,58)(H,49,63)(H,50,61)(H,51,62)(H,52,59)(H,56,57)(H,65,66)(H4,44,45,46)/t21-,22-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKey
SKJGLUXVSANUBX-HBMYHDLGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

932.47156 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.47884 300.5
[M+Na]+ 955.46078 291.6
[M-H]- 931.46428 306.0
[M+NH4]+ 950.50538 300.6
[M+K]+ 971.43472 295.2
[M+H-H2O]+ 915.46882 275.1
[M+HCOO]- 977.46976 299.8
[M+CH3COO]- 991.48541 301.5
[M+Na-2H]- 953.44623 340.7
[M]+ 932.47101 331.9
[M]- 932.47211 331.9
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.