CID 491545

(3-methylnorbornan-2-yl)methyl n-[(1s)-2-[[(1s)-1-[[(1s)-1-[2-[[2-[[(1s)-2-amino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C40H60N6O8
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC3C(C4CCC3C4)C
InChI
InChI=1S/C40H60N6O8/c1-5-12-30(35(48)39(52)42-21-32(47)45-33(36(41)49)25-13-8-6-9-14-25)43-37(50)31(19-23(2)3)44-38(51)34(26-15-10-7-11-16-26)46-40(53)54-22-29-24(4)27-17-18-28(29)20-27/h6,8-9,13-14,23-24,26-31,33-34H,5,7,10-12,15-22H2,1-4H3,(H2,41,49)(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,53)/t24?,27?,28?,29?,30-,31-,33-,34-/m0/s1
InChIKey
MHRKUVNMGHGIOD-PZLNHHAFSA-N
Compound name
(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl N-[(1S)-2-[[(2S)-1-[[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.44727 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.45455 270.1
[M+Na]+ 775.43649 269.9
[M-H]- 751.43999 274.7
[M+NH4]+ 770.48109 273.4
[M+K]+ 791.41043 273.3
[M+H-H2O]+ 735.44453 248.3
[M+HCOO]- 797.44547 273.8
[M+CH3COO]- 811.46112 305.1
[M+Na-2H]- 773.42194 300.0
[M]+ 752.44672 306.7
[M]- 752.44782 306.7
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.