CID 475429

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

Structural Information

Molecular Formula
C33H61N5O7
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H61N5O7/c1-8-9-17-35-29(41)22(4)19-27(39)25(20-23-13-11-10-12-14-23)36-31(43)26(18-21(2)3)37-30(42)24(15-16-28(34)40)38-32(44)45-33(5,6)7/h21-27,39H,8-20H2,1-7H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,42)(H,38,44)/t22-,24+,25+,26+,27+/m1/s1
InChIKey
UYXRLJZFXQZDGP-AMNZSHNSSA-N
Compound name
tert-butyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.4571 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.46438 236.7
[M+Na]+ 662.44632 252.0
[M-H]- 638.44982 252.0
[M+NH4]+ 657.49092 248.9
[M+K]+ 678.42026 249.1
[M+H-H2O]+ 622.45436 236.5
[M+HCOO]- 684.45530 220.1
[M+CH3COO]- 698.47095 282.6
[M+Na-2H]- 660.43177 228.6
[M]+ 639.45655 226.4
[M]- 639.45765 226.4
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.