CID 5479216

Ac-ala-ala-sta-ile-nh2

Structural Information

Molecular Formula
C22H41N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C)O
InChI
InChI=1S/C22H41N5O6/c1-8-12(4)19(20(23)31)27-18(30)10-17(29)16(9-11(2)3)26-22(33)14(6)25-21(32)13(5)24-15(7)28/h11-14,16-17,19,29H,8-10H2,1-7H3,(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,27,30)/t12-,13-,14-,16-,17-,19-/m0/s1
InChIKey
PRFZKHRRSXBYLO-JKDGDXCRSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.3057 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.31298 210.3
[M+Na]+ 494.29492 226.6
[M-H]- 470.29842 226.3
[M+NH4]+ 489.33952 221.9
[M+K]+ 510.26886 221.8
[M+H-H2O]+ 454.30296 211.7
[M+HCOO]- 516.30390 188.8
[M+CH3COO]- 530.31955 254.5
[M+Na-2H]- 492.28037 205.8
[M]+ 471.30515 198.4
[M]- 471.30625 198.4
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.