CID 3079502

125882-62-4

Structural Information

Molecular Formula
C27H48N4O8
SMILES
CCCCCCCCCC(CC(=O)N[C@@H](CC(=O)N)C(=O)N(C(CC(C)C)C=O)C(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C27H48N4O8/c1-4-5-6-7-8-9-10-11-20(33)15-24(35)30-22(16-23(29)34)27(39)31(19(17-32)14-18(2)3)26(38)21(28)12-13-25(36)37/h17-22,33H,4-16,28H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)/t19?,20?,21-,22-/m0/s1
InChIKey
GURSMJKVYGQDIS-UJKMTWAASA-N
Compound name
(4S)-4-amino-5-[[(2S)-4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]-(4-methyl-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.3472 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.35448 224.3
[M+Na]+ 579.33642 238.0
[M-H]- 555.33992 236.6
[M+NH4]+ 574.38102 236.1
[M+K]+ 595.31036 234.5
[M+H-H2O]+ 539.34446 225.4
[M+HCOO]- 601.34540 204.6
[M+CH3COO]- 615.36105 265.5
[M+Na-2H]- 577.32187 216.8
[M]+ 556.34665 214.3
[M]- 556.34775 214.3
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.