CID 475430

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-glutaminyl-l-tert.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](C(C)(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H61N5O7/c1-9-10-18-35-28(41)21(2)19-25(39)24(20-22-14-12-11-13-15-22)36-30(43)27(32(3,4)5)38-29(42)23(16-17-26(34)40)37-31(44)45-33(6,7)8/h21-25,27,39H,9-20H2,1-8H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,44)(H,38,42)/t21-,23+,24+,25+,27-/m1/s1
InChIKey
IUKKRZLUUIMNRF-FSZFSWJXSA-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]-3,3-dimethyl-1-oxobutan-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 230.5
[M+Na]+ 662.44632 245.2
[M-H]- 638.44982 247.1
[M+NH4]+ 657.49092 242.7
[M+K]+ 678.42026 243.0
[M+H-H2O]+ 622.45436 228.2
[M+HCOO]- 684.45530 217.3
[M+CH3COO]- 698.47095 281.5
[M+Na-2H]- 660.43177 222.7
[M]+ 639.45655 221.8
[M]- 639.45765 221.8
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.