CID 5742843

(2s)-2-acetamido-n-[(1s)-2-[[(1s)-3-[[3-(dimethylamino)-3-oxo-propyl]-methylsulfonyl-amino]-1-methyl-2-oxo-propyl]amino]-1-methyl-2-oxo-ethyl]-4-methyl-pentanamide

Structural Information

Molecular Formula
C21H39N5O7S
SMILES
C[C@@H](C(=O)CN(CCC(=O)N(C)C)S(=O)(=O)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C21H39N5O7S/c1-13(2)11-17(24-16(5)27)21(31)23-15(4)20(30)22-14(3)18(28)12-26(34(8,32)33)10-9-19(29)25(6)7/h13-15,17H,9-12H2,1-8H3,(H,22,30)(H,23,31)(H,24,27)/t14-,15-,17-/m0/s1
InChIKey
MKPKBEDHRHTUKH-ZOBUZTSGSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-methylsulfonylamino]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.25702 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.26430 221.0
[M+Na]+ 528.24624 238.5
[M-H]- 504.24974 238.8
[M+NH4]+ 523.29084 240.7
[M+K]+ 544.22018 234.5
[M+H-H2O]+ 488.25428 224.1
[M+HCOO]- 550.25522 208.6
[M+CH3COO]- 564.27087 260.8
[M+Na-2H]- 526.23169 217.5
[M]+ 505.25647 216.6
[M]- 505.25757 216.6
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.