CID 148203

Schembl1649754

Structural Information

Molecular Formula
C23H41N5O5S
SMILES
CC(C)C[C@@H](C(=O)NC(=O)[C@H](C(C)(C)C)NC)NC(=O)[C@H](CCN1C(=O)C(N(C1=O)C)(C)C)S
InChI
InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-19(31)16(24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,24,34H,10-12H2,1-9H3,(H,25,30)(H,26,29,31)/t14-,15-,16+/m0/s1
InChIKey
BWLOJMZLTBBDHA-HRCADAONSA-N
Compound name
(2S)-N-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-methyl-2-[[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

499.28284 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.29012 216.2
[M+Na]+ 522.27206 216.1
[M-H]- 498.27556 215.8
[M+NH4]+ 517.31666 240.9
[M+K]+ 538.24600 216.2
[M+H-H2O]+ 482.28010 211.1
[M+HCOO]- 544.28104 228.5
[M+CH3COO]- 558.29669 252.2
[M+Na-2H]- 520.25751 208.3
[M]+ 499.28229 220.6
[M]- 499.28339 220.6
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