CID 496932

Acyclic urethane 28

Structural Information

Molecular Formula
C33H50N2O7
SMILES
CC(CC=C)N(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)C(=O)OCCCCCCCCC=C
InChI
InChI=1S/C33H50N2O7/c1-4-6-7-8-9-10-11-15-20-40-33(38)35(25(3)16-5-2)23-29(36)28(22-26-17-13-12-14-18-26)34-32(37)42-30-24-41-31-27(30)19-21-39-31/h4-5,12-14,17-18,25,27-31,36H,1-2,6-11,15-16,19-24H2,3H3,(H,34,37)/t25?,27-,28-,29+,30-,31+/m0/s1
InChIKey
KATHEDNFAJDXKF-HMDHSINQSA-N
Compound name
dec-9-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-en-2-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.3618 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.36908 254.7
[M+Na]+ 609.35102 248.4
[M-H]- 585.35452 259.5
[M+NH4]+ 604.39562 257.5
[M+K]+ 625.32496 248.5
[M+H-H2O]+ 569.35906 246.4
[M+HCOO]- 631.36000 265.5
[M+CH3COO]- 645.37565 262.1
[M+Na-2H]- 607.33647 244.3
[M]+ 586.36125 259.4
[M]- 586.36235 259.4
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.