CID 510191

(hydroxy-trimethyl-oxo-[?]yl) (2r,3s)-3-benzamido-2-hydroxy-3-phenyl-propanoate

Structural Information

Molecular Formula
C32H37NO7
SMILES
C[C@@]1(CC23CC2(COC3=O)[C@H]([C@H]4[C@@H]1CC(C4)(C)C)OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C32H37NO7/c1-29(2)14-21-22(15-29)30(3,38)16-31-17-32(31,18-39-28(31)37)25(21)40-27(36)24(34)23(19-10-6-4-7-11-19)33-26(35)20-12-8-5-9-13-20/h4-13,21-25,34,38H,14-18H2,1-3H3,(H,33,35)/t21-,22+,23+,24-,25+,30+,31?,32?/m1/s1
InChIKey
QJBGUULOUJLDPF-IWYIYNFBSA-N
Compound name
[(2S,3R,7S,8S)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.257 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.26428 216.4
[M+Na]+ 570.24622 219.4
[M-H]- 546.24972 227.8
[M+NH4]+ 565.29082 225.2
[M+K]+ 586.22016 220.9
[M+H-H2O]+ 530.25426 213.6
[M+HCOO]- 592.25520 223.6
[M+CH3COO]- 606.27085 222.2
[M+Na-2H]- 568.23167 214.3
[M]+ 547.25645 217.2
[M]- 547.25755 217.2
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.