CID 5742820

12a, ac-laaq'-fma

Structural Information

Molecular Formula
C22H40FN5O6
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(CF)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C22H40FN5O6/c1-12(2)10-17(26-15(5)29)22(34)25-13(3)20(32)24-14(4)21(33)27-16(18(30)11-23)8-9-19(31)28(6)7/h12-14,16-18,30H,8-11H2,1-7H3,(H,24,32)(H,25,34)(H,26,29)(H,27,33)/t13-,14-,16-,17-,18?/m0/s1
InChIKey
JNUFJVVDRNQBSX-UCBYDFOTSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-fluoro-5-hydroxy-N,N-dimethylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.29626 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.30354 219.4
[M+Na]+ 512.28548 236.9
[M-H]- 488.28898 236.5
[M+NH4]+ 507.33008 234.4
[M+K]+ 528.25942 232.5
[M+H-H2O]+ 472.29352 222.3
[M+HCOO]- 534.29446 200.0
[M+CH3COO]- 548.31011 258.5
[M+Na-2H]- 510.27093 215.2
[M]+ 489.29571 208.5
[M]- 489.29681 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.