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

literature stripe

Patent stripe

patents stripe