CID 513951

Schembl2781159

Structural Information

Molecular Formula
C31H42N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C31H42N4O6S/c1-22(2)20-35(42(39,40)28-15-13-26(32)14-16-28)27(21-36)10-6-7-17-33-30(37)29(34-31(38)41-3)19-23-11-12-24-8-4-5-9-25(24)18-23/h4-5,8-9,11-16,18,22,27,29,36H,6-7,10,17,19-21,32H2,1-3H3,(H,33,37)(H,34,38)/t27-,29-/m0/s1
InChIKey
DRDQKOKQQIVXRZ-YTMVLYRLSA-N
Compound name
methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

598.28253 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.28981 240.8
[M+Na]+ 621.27175 236.9
[M-H]- 597.27525 244.3
[M+NH4]+ 616.31635 241.8
[M+K]+ 637.24569 235.5
[M+H-H2O]+ 581.27979 230.3
[M+HCOO]- 643.28073 251.2
[M+CH3COO]- 657.29638 269.1
[M+Na-2H]- 619.25720 238.9
[M]+ 598.28198 244.7
[M]- 598.28308 244.7
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.