CID 493932

(1r,2r)-2-[[(1s)-2-[(2s)-2-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C32H52N4O6
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H]4CCCC[C@H]4C(=O)O
InChI
InChI=1S/C32H52N4O6/c1-19(2)16-24(28(33)37)34-30(39)27-18-21-12-6-9-15-26(21)36(27)31(40)25(17-20-10-4-3-5-11-20)35-29(38)22-13-7-8-14-23(22)32(41)42/h19-27H,3-18H2,1-2H3,(H2,33,37)(H,34,39)(H,35,38)(H,41,42)/t21?,22-,23-,24+,25+,26?,27+/m1/s1
InChIKey
KQTBWXIYDBLZQR-QZQDJXHRSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.3887 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.39598 235.6
[M+Na]+ 611.37792 224.5
[M-H]- 587.38142 237.1
[M+NH4]+ 606.42252 235.7
[M+K]+ 627.35186 224.4
[M+H-H2O]+ 571.38596 227.4
[M+HCOO]- 633.38690 235.0
[M+CH3COO]- 647.40255 267.0
[M+Na-2H]- 609.36337 220.5
[M]+ 588.38815 221.1
[M]- 588.38925 221.1
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.