CID 5742845

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

Structural Information

Molecular Formula
C25H39N7O7S
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N(CCC(=O)N(C)C)NSC1=CC=CC=C1[N+](=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C25H39N7O7S/c1-15(2)14-19(28-18(5)33)24(36)26-16(3)23(35)27-17(4)25(37)31(13-12-22(34)30(6)7)29-40-21-11-9-8-10-20(21)32(38)39/h8-11,15-17,19,29H,12-14H2,1-7H3,(H,26,36)(H,27,35)(H,28,33)/t16-,17-,19-/m0/s1
InChIKey
RRRJFMLDTNLDKZ-LNLFQRSKSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[3-(dimethylamino)-3-oxopropyl]-[(2-nitrophenyl)sulfanylamino]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.2632 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.27048 243.8
[M+Na]+ 604.25242 261.8
[M-H]- 580.25592 261.7
[M+NH4]+ 599.29702 261.5
[M+K]+ 620.22636 256.4
[M+H-H2O]+ 564.26046 240.1
[M+HCOO]- 626.26140 229.7
[M+CH3COO]- 640.27705 268.9
[M+Na-2H]- 602.23787 238.0
[M]+ 581.26265 231.1
[M]- 581.26375 231.1
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.