CID 5479207

Aveiga

Structural Information

Molecular Formula
C24H42N6O9
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
InChI
InChI=1S/C24H42N6O9/c1-7-12(4)19(22(36)26-10-16(31)27-14(6)24(38)39)30-21(35)15(8-9-17(32)33)28-23(37)18(11(2)3)29-20(34)13(5)25/h11-15,18-19H,7-10,25H2,1-6H3,(H,26,36)(H,27,31)(H,28,37)(H,29,34)(H,30,35)(H,32,33)(H,38,39)/t12-,13-,14-,15-,18-,19-/m0/s1
InChIKey
MPBQAKHFQSSHTI-VRBUCKFRSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.30133 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.30861 212.0
[M+Na]+ 581.29055 227.9
[M-H]- 557.29405 233.3
[M+NH4]+ 576.33515 225.6
[M+K]+ 597.26449 223.5
[M+H-H2O]+ 541.29859 212.6
[M+HCOO]- 603.29953 183.5
[M+CH3COO]- 617.31518 270.0
[M+Na-2H]- 579.27600 266.8
[M]+ 558.30078 198.5
[M]- 558.30188 198.5
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.