CID 16730034

Schembl13538142

Structural Information

Molecular Formula
C29H42N3O11PS
SMILES
CC(C)CN(C[C@H]([C@H](CNCC1=CC=C(C=C1)P(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C29H42N3O11PS/c1-19(2)16-32(45(38,39)23-10-6-21(40-3)7-11-23)17-26(33)25(15-30-14-20-4-8-22(9-5-20)44(35,36)37)31-29(34)43-27-18-42-28-24(27)12-13-41-28/h4-11,19,24-28,30,33H,12-18H2,1-3H3,(H,31,34)(H2,35,36,37)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
JJXDJLLYHGSNLJ-AJIIGFCHSA-N
Compound name
[4-[[[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]amino]methyl]phenyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

671.2278 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.23508 249.6
[M+Na]+ 694.21702 254.9
[M-H]- 670.22052 253.3
[M+NH4]+ 689.26162 253.7
[M+K]+ 710.19096 255.7
[M+H-H2O]+ 654.22506 234.8
[M+HCOO]- 716.22600 254.9
[M+CH3COO]- 730.24165 272.2
[M+Na-2H]- 692.20247 267.6
[M]+ 671.22725 272.3
[M]- 671.22835 272.3
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.