CID 90657486

(2s)-2-amino-5-[[(2r)-1-[[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Structural Information

Molecular Formula
C17H34N6O5S
SMILES
C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCN
InChI
InChI=1S/C17H34N6O5S/c18-6-3-8-20-7-1-2-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
InChIKey
OAYJMZFEKFGKBY-STQMWFEESA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-[[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

434.23114 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23842 200.5
[M+Na]+ 457.22036 195.9
[M-H]- 433.22386 221.9
[M+NH4]+ 452.26496 214.1
[M+K]+ 473.19430 194.9
[M+H-H2O]+ 417.22840 190.1
[M+HCOO]- 479.22934 204.2
[M+CH3COO]- 493.24499 242.2
[M+Na-2H]- 455.20581 193.9
[M]+ 434.23059 200.3
[M]- 434.23169 200.3
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.