CID 5479411

145631-04-5

Structural Information

Molecular Formula
C34H40N2O5
SMILES
C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C34H40N2O5/c37-30(29(20-24-13-5-2-6-14-24)35-34(40)41-27-16-8-9-17-27)22-26(19-23-11-3-1-4-12-23)33(39)36-32-28-18-10-7-15-25(28)21-31(32)38/h1-7,10-15,18,26-27,29-32,37-38H,8-9,16-17,19-22H2,(H,35,40)(H,36,39)/t26-,29+,30+,31-,32+/m1/s1
InChIKey
UMNROTOYYWSPDV-KHQGQIEXSA-N
Compound name
cyclopentyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.2937 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.30098 230.9
[M+Na]+ 579.28292 225.7
[M-H]- 555.28642 239.4
[M+NH4]+ 574.32752 235.5
[M+K]+ 595.25686 222.2
[M+H-H2O]+ 539.29096 221.5
[M+HCOO]- 601.29190 243.1
[M+CH3COO]- 615.30755 250.7
[M+Na-2H]- 577.26837 223.0
[M]+ 556.29315 225.9
[M]- 556.29425 225.9
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.