CID 11849238

Bdbm13926

Structural Information

Molecular Formula
C30H42N2O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2C[C@H]3CCC[C@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)CO
InChI
InChI=1S/C30H42N2O6S/c1-21(2)18-32(39(36,37)27-13-11-23(20-33)12-14-27)19-29(34)28(15-22-7-4-3-5-8-22)31-30(35)38-26-16-24-9-6-10-25(24)17-26/h3-5,7-8,11-14,21,24-26,28-29,33-34H,6,9-10,15-20H2,1-2H3,(H,31,35)/t24-,25+,26?,28-,29+/m0/s1
InChIKey
KAIGECVMSJMEED-PSZVFAPWSA-N
Compound name
[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.27637 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.28365 232.9
[M+Na]+ 581.26559 229.4
[M-H]- 557.26909 239.8
[M+NH4]+ 576.31019 239.6
[M+K]+ 597.23953 227.9
[M+H-H2O]+ 541.27363 226.2
[M+HCOO]- 603.27457 240.9
[M+CH3COO]- 617.29022 251.0
[M+Na-2H]- 579.25104 226.8
[M]+ 558.27582 234.4
[M]- 558.27692 234.4
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.