CID 508700

P-1946

Structural Information

Molecular Formula
C29H41N5O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C29H41N5O6S/c1-20(2)18-34(41(38,39)24-13-11-22(30)12-14-24)23(19-35)8-6-7-15-31-28(36)27(33-29(37)40-3)16-21-17-32-26-10-5-4-9-25(21)26/h4-5,9-14,17,20,23,27,32,35H,6-8,15-16,18-19,30H2,1-3H3,(H,31,36)(H,33,37)/t23-,27-/m0/s1
InChIKey
KLFMLSLUVACAEA-HOFKKMOUSA-N
Compound name
methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

587.2778 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.28508 237.3
[M+Na]+ 610.26702 234.7
[M-H]- 586.27052 240.0
[M+NH4]+ 605.31162 239.0
[M+K]+ 626.24096 232.9
[M+H-H2O]+ 570.27506 228.0
[M+HCOO]- 632.27600 248.2
[M+CH3COO]- 646.29165 263.3
[M+Na-2H]- 608.25247 235.2
[M]+ 587.27725 241.7
[M]- 587.27835 241.7
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.