CID 6321070

Chembl189006

Structural Information

Molecular Formula
C30H41N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCN)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C30H41N3O10S/c1-19(2)15-33(44(36,37)22-7-8-26-27(14-22)42-18-41-26)16-25(34)24(13-20-3-5-21(6-4-20)38-12-10-31)32-30(35)43-28-17-40-29-23(28)9-11-39-29/h3-8,14,19,23-25,28-29,34H,9-13,15-18,31H2,1-2H3,(H,32,35)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
SRNJJIRFVVZVRD-KTJDEMTHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(2-aminoethoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

635.2513 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.25858 242.3
[M+Na]+ 658.24052 238.6
[M-H]- 634.24402 253.9
[M+NH4]+ 653.28512 243.4
[M+K]+ 674.21446 245.0
[M+H-H2O]+ 618.24856 240.0
[M+HCOO]- 680.24950 248.8
[M+CH3COO]- 694.26515 268.6
[M+Na-2H]- 656.22597 272.9
[M]+ 635.25075 281.1
[M]- 635.25185 281.1
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