CID 5311032

173326-37-9

Structural Information

Molecular Formula
C34H51N5O7
SMILES
CCCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C
InChI
InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1
InChIKey
LPAHKJMGDSJDRG-DJYQTOCQSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

694
References

46
Patents

641.37885 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.38613 246.3
[M+Na]+ 664.36807 246.2
[M+NH4]+ 659.41267 244.2
[M+K]+ 680.34201 249.4
[M-H]- 640.37157 243.5
[M+Na-2H]- 662.35352 242.9
[M]+ 641.37830 244.3
[M]- 641.37940 244.3
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