CID 170315643

Schembl26624733

Structural Information

Molecular Formula
C27H52N4O7
SMILES
CC(C)CCCCCCCCCCCC(CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CCCN)C(=O)O)O
InChI
InChI=1S/C27H52N4O7/c1-20(2)13-10-8-6-4-3-5-7-9-11-14-21(33)17-24(34)29-18-25(35)30-23(19-32)26(36)31-22(27(37)38)15-12-16-28/h20-23,32-33H,3-19,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,36)(H,37,38)/t21?,22-,23+/m1/s1
InChIKey
LMPXYSHNHSFMSB-NRSZHQCHSA-N
Compound name
(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[(3-hydroxy-15-methylhexadecanoyl)amino]acetyl]amino]propanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

544.3836 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.39088 234.9
[M+Na]+ 567.37282 244.8
[M-H]- 543.37632 240.9
[M+NH4]+ 562.41742 237.3
[M+K]+ 583.34676 240.7
[M+H-H2O]+ 527.38086 232.1
[M+HCOO]- 589.38180 217.7
[M+CH3COO]- 603.39745 258.7
[M+Na-2H]- 565.35827 222.8
[M]+ 544.38305 222.2
[M]- 544.38415 222.2
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

patents stripe