CID 5327090

6-amino hexanoic acid

Structural Information

Molecular Formula
C33H40N4O6
SMILES
CC(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/C33H40N4O6/c1-22(2)28(35-32(41)43-3)30(39)36-37(20-24-14-8-5-9-15-24)21-33(42,19-23-12-6-4-7-13-23)31(40)34-29-26-17-11-10-16-25(26)18-27(29)38/h4-17,22,27-29,38,42H,18-21H2,1-3H3,(H,34,40)(H,35,41)(H,36,39)/t27-,28+,29+,33+/m1/s1
InChIKey
KEFISYJDRSSULW-GQPDOWDHSA-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-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

588.2948 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30208 235.8
[M+Na]+ 611.28402 230.7
[M-H]- 587.28752 242.7
[M+NH4]+ 606.32862 237.7
[M+K]+ 627.25796 230.7
[M+H-H2O]+ 571.29206 225.8
[M+HCOO]- 633.29300 250.4
[M+CH3COO]- 647.30865 266.3
[M+Na-2H]- 609.26947 233.5
[M]+ 588.29425 235.0
[M]- 588.29535 235.0
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