CID 5742844

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

Structural Information

Molecular Formula
C27H43N5O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)N(C)C)CC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C27H43N5O7S/c1-17(2)15-23(30-21(6)33)27(37)29-20(5)26(36)28-19(4)24(34)16-32(14-13-25(35)31(7)8)40(38,39)22-11-9-18(3)10-12-22/h9-12,17,19-20,23H,13-16H2,1-8H3,(H,28,36)(H,29,37)(H,30,33)/t19-,20-,23-/m0/s1
InChIKey
YBONSAACDXHJCP-JTAQYXEDSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-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

581.2883 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.29558 229.8
[M+Na]+ 604.27752 248.8
[M-H]- 580.28102 247.2
[M+NH4]+ 599.32212 249.9
[M+K]+ 620.25146 243.4
[M+H-H2O]+ 564.28556 233.8
[M+HCOO]- 626.28650 220.7
[M+CH3COO]- 640.30215 275.1
[M+Na-2H]- 602.26297 225.6
[M]+ 581.28775 225.5
[M]- 581.28885 225.5
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.