CID 506724

(2s)-n-[(1s)-1-formylpropyl]-4-methyl-2-[[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(3-morpholinopropanoylamino)butanoyl]amino]butanoyl]amino]pentanamide

Structural Information

Molecular Formula
C27H49N5O6
SMILES
CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCN1CCOCC1
InChI
InChI=1S/C27H49N5O6/c1-8-20(16-33)28-25(35)21(15-17(2)3)29-26(36)24(19(6)7)31-27(37)23(18(4)5)30-22(34)9-10-32-11-13-38-14-12-32/h16-21,23-24H,8-15H2,1-7H3,(H,28,35)(H,29,36)(H,30,34)(H,31,37)/t20-,21-,23-,24-/m0/s1
InChIKey
LKMMKHSGBZZJKD-WMIMKTLMSA-N
Compound name
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2S)-1-oxobutan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.3683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.37558 229.6
[M+Na]+ 562.35752 249.8
[M-H]- 538.36102 244.8
[M+NH4]+ 557.40212 245.8
[M+K]+ 578.33146 243.3
[M+H-H2O]+ 522.36556 229.7
[M+HCOO]- 584.36650 222.6
[M+CH3COO]- 598.38215 265.2
[M+Na-2H]- 560.34297 224.9
[M]+ 539.36775 223.3
[M]- 539.36885 223.3
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.