CID 513796

Lysine sulfonamide 15o

Structural Information

Molecular Formula
C33H42N4O8S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC2=C(C=C1)OCO2)CC3=CC4=C(C=C3)OCO4)CO)S(=O)(=O)C5=CC=C(C=C5)N
InChI
InChI=1S/C33H42N4O8S/c1-23(2)17-37(46(40,41)28-10-8-26(34)9-11-28)27(20-38)5-3-4-14-35-33(39)36(18-24-6-12-29-31(15-24)44-21-42-29)19-25-7-13-30-32(16-25)45-22-43-30/h6-13,15-16,23,27,38H,3-5,14,17-22,34H2,1-2H3,(H,35,39)/t27-/m0/s1
InChIKey
SBGQHZJOYMMEFB-MHZLTWQESA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-bis(1,3-benzodioxol-5-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.27234 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.27962 255.5
[M+Na]+ 677.26156 252.9
[M-H]- 653.26506 268.0
[M+NH4]+ 672.30616 254.3
[M+K]+ 693.23550 257.4
[M+H-H2O]+ 637.26960 248.9
[M+HCOO]- 699.27054 264.7
[M+CH3COO]- 713.28619 278.9
[M+Na-2H]- 675.24701 255.0
[M]+ 654.27179 264.1
[M]- 654.27289 264.1
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.