CID 469325

Ahpba 16

Structural Information

Molecular Formula
C28H40ClN3O10
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3[C@H]4[C@@H](CO[C@H]3OC)OC(O4)OC)O)Cl
InChI
InChI=1S/C28H40ClN3O10/c1-28(2,3)31-23(34)18-12-16(29)13-32(18)24(35)20(33)17(11-15-9-7-6-8-10-15)30-26(36)41-22-21-19(14-39-25(22)37-4)40-27(38-5)42-21/h6-10,16-22,25,27,33H,11-14H2,1-5H3,(H,30,36)(H,31,34)/t16-,17-,18-,19+,20-,21+,22-,25+,27?/m0/s1
InChIKey
CZJSWFCAYKYRQP-ZAOKHFENSA-N
Compound name
[(3aR,6R,7S,7aR)-2,6-dimethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.24023 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.24751 240.7
[M+Na]+ 636.22945 238.2
[M-H]- 612.23295 249.2
[M+NH4]+ 631.27405 240.8
[M+K]+ 652.20339 242.1
[M+H-H2O]+ 596.23749 235.6
[M+HCOO]- 658.23843 242.2
[M+CH3COO]- 672.25408 262.8
[M+Na-2H]- 634.21490 234.5
[M]+ 613.23968 246.2
[M]- 613.24078 246.2
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.