CID 11685820

Chembl436755

Structural Information

Molecular Formula
C34H42N4O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=CC=C1)C[C@@](CC2=CC=CC=C2)(C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)NC(=O)OC
InChI
InChI=1S/C34H42N4O6/c1-33(2,3)29(36-32(42)44-4)30(40)37-38(21-24-15-9-6-10-16-24)22-34(43,20-23-13-7-5-8-14-23)31(41)35-28-26-18-12-11-17-25(26)19-27(28)39/h5-18,27-29,39,43H,19-22H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t27-,28+,29-,34+/m1/s1
InChIKey
XSDFQERHLPEHEB-UNMGZEBXSA-N
Compound name
methyl N-[(2S)-1-[2-benzyl-2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

602.3104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31768 238.4
[M+Na]+ 625.29962 233.6
[M-H]- 601.30312 245.3
[M+NH4]+ 620.34422 240.0
[M+K]+ 641.27356 233.6
[M+H-H2O]+ 585.30766 228.9
[M+HCOO]- 647.30860 252.1
[M+CH3COO]- 661.32425 268.0
[M+Na-2H]- 623.28507 238.4
[M]+ 602.30985 238.0
[M]- 602.31095 238.0
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

patents stripe