CID 475419

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-glutaminyl-l-asparaginyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C31H56N6O8
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H56N6O8/c1-6-7-15-34-27(41)19(2)16-24(38)22(17-20-11-9-8-10-12-20)35-29(43)23(18-26(33)40)36-28(42)21(13-14-25(32)39)37-30(44)45-31(3,4)5/h19-24,38H,6-18H2,1-5H3,(H2,32,39)(H2,33,40)(H,34,41)(H,35,43)(H,36,42)(H,37,44)/t19-,21+,22+,23+,24+/m1/s1
InChIKey
YOJQLORVDQOZJU-FFYZIMEISA-N
Compound name
tert-butyl N-[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.41595 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.42323 225.1
[M+Na]+ 663.40517 241.3
[M-H]- 639.40867 243.4
[M+NH4]+ 658.44977 236.2
[M+K]+ 679.37911 236.2
[M+H-H2O]+ 623.41321 224.0
[M+HCOO]- 685.41415 207.5
[M+CH3COO]- 699.42980 284.0
[M+Na-2H]- 661.39062 278.6
[M]+ 640.41540 212.1
[M]- 640.41650 212.1
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.