CID 5479217

Ac-glu-asn-sta-ile-nh2

Structural Information

Molecular Formula
C24H43N5O8
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](CCC(=O)O)NC(=O)C)O
InChI
InChI=1S/C24H43N5O8/c1-7-13(4)21(22(25)35)29-19(32)11-18(31)17(10-12(2)3)28-23(36)14(5)26-24(37)16(27-15(6)30)8-9-20(33)34/h12-14,16-18,21,31H,7-11H2,1-6H3,(H2,25,35)(H,26,37)(H,27,30)(H,28,36)(H,29,32)(H,33,34)/t13-,14-,16-,17-,18-,21-/m0/s1
InChIKey
VGOMTEQGVURNJE-LVLNSQHKSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.31116 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.31844 214.2
[M+Na]+ 552.30038 229.0
[M-H]- 528.30388 231.7
[M+NH4]+ 547.34498 226.6
[M+K]+ 568.27432 225.2
[M+H-H2O]+ 512.30842 215.0
[M+HCOO]- 574.30936 188.7
[M+CH3COO]- 588.32501 262.7
[M+Na-2H]- 550.28583 208.9
[M]+ 529.31061 202.1
[M]- 529.31171 202.1
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.