CID 3009308

167826-26-8

Structural Information

Molecular Formula
C31H48N4O7S2
SMILES
CS(=O)(=O)NCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCNS(=O)(=O)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C31H48N4O7S2/c1-43(39,40)32-19-11-5-13-21-34-27(23-25-15-7-3-8-16-25)29(36)30(37)28(24-26-17-9-4-10-18-26)35(31(34)38)22-14-6-12-20-33-44(2,41)42/h3-4,7-10,15-18,27-30,32-33,36-37H,5-6,11-14,19-24H2,1-2H3/t27-,28-,29+,30+/m1/s1
InChIKey
SPFDDOLVNJYPAH-XAZDILKDSA-N
Compound name
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methanesulfonamido)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.29645 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.30373 255.1
[M+Na]+ 675.28567 251.5
[M-H]- 651.28917 256.8
[M+NH4]+ 670.33027 250.7
[M+K]+ 691.25961 251.4
[M+H-H2O]+ 635.29371 243.5
[M+HCOO]- 697.29465 255.7
[M+CH3COO]- 711.31030 263.5
[M+Na-2H]- 673.27112 252.5
[M]+ 652.29590 255.2
[M]- 652.29700 255.2
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.