CID 5481611

(2r,4s,5r)-2-benzyl-5-(cyclohexylmethyl)-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]-7-oxo-undecanamide

Structural Information

Molecular Formula
C34H47NO4
SMILES
CCCCC(=O)C[C@@H](CC1CCCCC1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H47NO4/c1-2-3-17-29(36)21-27(19-24-12-6-4-7-13-24)31(37)23-28(20-25-14-8-5-9-15-25)34(39)35-33-30-18-11-10-16-26(30)22-32(33)38/h5,8-11,14-16,18,24,27-28,31-33,37-38H,2-4,6-7,12-13,17,19-23H2,1H3,(H,35,39)/t27-,28-,31+,32-,33+/m1/s1
InChIKey
LWXQYZROFDFHQY-IKZLHFIJSA-N
Compound name
(2R,4S,5R)-2-benzyl-5-(cyclohexylmethyl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-oxoundecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.3505 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.35778 235.6
[M+Na]+ 556.33972 229.8
[M-H]- 532.34322 239.3
[M+NH4]+ 551.38432 239.9
[M+K]+ 572.31366 224.6
[M+H-H2O]+ 516.34776 225.8
[M+HCOO]- 578.34870 242.9
[M+CH3COO]- 592.36435 248.9
[M+Na-2H]- 554.32517 225.1
[M]+ 533.34995 229.9
[M]- 533.35105 229.9
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.