CID 515376

Chembl103136

Structural Information

Molecular Formula
C27H47N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CO)CO)C(C)(C)C
InChI
InChI=1S/C27H47N5O9/c1-6-16(7-2)23(38)31-22(27(3,4)5)26(41)30-18(12-20(35)32-10-8-9-11-32)25(40)29-19(13-21(36)37)24(39)28-17(14-33)15-34/h16-19,22,33-34H,6-15H2,1-5H3,(H,28,39)(H,29,40)(H,30,41)(H,31,38)(H,36,37)/t18-,19-,22+/m0/s1
InChIKey
RMVVWOTUPFGMMQ-CNNODRBYSA-N
Compound name
(3S)-4-(1,3-dihydroxypropan-2-ylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.3374 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.34468 224.0
[M+Na]+ 608.32662 239.4
[M-H]- 584.33012 240.6
[M+NH4]+ 603.37122 236.5
[M+K]+ 624.30056 233.5
[M+H-H2O]+ 568.33466 224.2
[M+HCOO]- 630.33560 208.3
[M+CH3COO]- 644.35125 262.9
[M+Na-2H]- 606.31207 253.0
[M]+ 585.33685 216.0
[M]- 585.33795 216.0
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.