CID 5479485

Ac-ala-arg-val-leu.psi.[]ala-glu-ala-nh2

Structural Information

Molecular Formula
C32H58N10O9
SMILES
C[C@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N
InChI
InChI=1S/C32H58N10O9/c1-15(2)14-23(17(5)27(47)39-22(11-12-24(44)45)29(49)38-18(6)26(33)46)41-31(51)25(16(3)4)42-30(50)21(10-9-13-36-32(34)35)40-28(48)19(7)37-20(8)43/h15-19,21-23,25H,9-14H2,1-8H3,(H2,33,46)(H,37,43)(H,38,49)(H,39,47)(H,40,48)(H,41,51)(H,42,50)(H,44,45)(H4,34,35,36)/t17-,18+,19+,21+,22+,23+,25+/m1/s1
InChIKey
OIXOGWPFRBPOJX-MDQSYLLBSA-N
Compound name
(4S)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-2,5-dimethylhexanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

726.43884 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.44612 269.1
[M+Na]+ 749.42806 263.2
[M-H]- 725.43156 274.2
[M+NH4]+ 744.47266 270.8
[M+K]+ 765.40200 262.2
[M+H-H2O]+ 709.43610 248.1
[M+HCOO]- 771.43704 271.0
[M+CH3COO]- 785.45269 312.6
[M+Na-2H]- 747.41351 312.7
[M]+ 726.43829 309.1
[M]- 726.43939 309.1
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.