CID 480345

(3s)-tetrahydro-3-furanyl-n-((1s,2r)-1-benzyl-3-(2-ethyl-5-oxohexyl)[(4-methoxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C30H42N2O8S
SMILES
CCC(CCC(=O)C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C30H42N2O8S/c1-4-23(11-10-22(2)33)19-32(41(36,37)27-14-12-25(38-3)13-15-27)20-29(34)28(18-24-8-6-5-7-9-24)31-30(35)40-26-16-17-39-21-26/h5-9,12-15,23,26,28-29,34H,4,10-11,16-21H2,1-3H3,(H,31,35)/t23?,26-,28-,29+/m0/s1
InChIKey
BTGCZRIYZFRHNZ-FJLLLQKXSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2662 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27348 241.4
[M+Na]+ 613.25542 236.9
[M-H]- 589.25892 248.7
[M+NH4]+ 608.30002 242.6
[M+K]+ 629.22936 237.9
[M+H-H2O]+ 573.26346 232.0
[M+HCOO]- 635.26440 250.4
[M+CH3COO]- 649.28005 258.6
[M+Na-2H]- 611.24087 236.1
[M]+ 590.26565 247.3
[M]- 590.26675 247.3
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.