CID 476893

Leucyl-n-.epsilon.-octanoyllysyl-upoc

Structural Information

Molecular Formula
C30H50N6O10
SMILES
CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)NC(=O)[C@H](CCC(C)C)N
InChI
InChI=1S/C30H50N6O10/c1-4-5-6-7-11-20(37)32-15-9-8-10-19(33-26(41)18(31)13-12-17(2)3)27(42)35-22(29(43)44)25-23(39)24(40)28(46-25)36-16-14-21(38)34-30(36)45/h14,16-19,22-25,28,39-40H,4-13,15,31H2,1-3H3,(H,32,37)(H,33,41)(H,35,42)(H,43,44)(H,34,38,45)/t18-,19-,22-,23-,24+,25+,28+/m0/s1
InChIKey
HWJNJMMGSJZCAI-PNZGNAALSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-methylhexanoyl]amino]-6-(heptanoylamino)hexanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.3588 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.36608 250.3
[M+Na]+ 677.34802 249.7
[M-H]- 653.35152 248.3
[M+NH4]+ 672.39262 251.0
[M+K]+ 693.32196 247.2
[M+H-H2O]+ 637.35606 232.2
[M+HCOO]- 699.35700 252.2
[M+CH3COO]- 713.37265 278.5
[M+Na-2H]- 675.33347 273.2
[M]+ 654.35825 272.5
[M]- 654.35935 272.5
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.