CID 480710

Schembl1601823

Structural Information

Molecular Formula
C37H43N3O14S
SMILES
CC(C)(CCOC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C37H43N3O14S/c1-37(2,15-17-49-36(43)53-26-10-8-25(9-11-26)40(44)45)22-39(55(46,47)27-12-13-31-32(19-27)52-23-51-31)20-30(41)29(18-24-6-4-3-5-7-24)38-35(42)54-33-21-50-34-28(33)14-16-48-34/h3-13,19,28-30,33-34,41H,14-18,20-23H2,1-2H3,(H,38,42)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
YCIGZOCHIPABSU-VTHVVLAZSA-N
Compound name
[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethylbutyl] (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

785.2466 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.25388 264.3
[M+Na]+ 808.23582 268.3
[M-H]- 784.23932 271.4
[M+NH4]+ 803.28042 270.4
[M+K]+ 824.20976 275.0
[M+H-H2O]+ 768.24386 254.4
[M+HCOO]- 830.24480 271.2
[M+CH3COO]- 844.26045 281.8
[M+Na-2H]- 806.22127 289.8
[M]+ 785.24605 305.1
[M]- 785.24715 305.1
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

patents stripe