CID 452603

Asn-sta-ile-nh2

Structural Information

Molecular Formula
C18H35N5O5
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C18H35N5O5/c1-5-10(4)16(17(21)27)23-15(26)8-13(24)12(6-9(2)3)22-18(28)11(19)7-14(20)25/h9-13,16,24H,5-8,19H2,1-4H3,(H2,20,25)(H2,21,27)(H,22,28)(H,23,26)/t10-,11-,12-,13-,16-/m0/s1
InChIKey
FKHSOLOQTHOXEX-YTORKDELSA-N
Compound name
(2S)-2-amino-N-[(3S,4S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.26382 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.27110 192.7
[M+Na]+ 424.25304 208.5
[M-H]- 400.25654 205.3
[M+NH4]+ 419.29764 198.5
[M+K]+ 440.22698 200.9
[M+H-H2O]+ 384.26108 195.1
[M+HCOO]- 446.26202 175.0
[M+CH3COO]- 460.27767 240.5
[M+Na-2H]- 422.23849 188.2
[M]+ 401.26327 178.6
[M]- 401.26437 178.6
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.