CID 502988

Boc-n-me-val-ile-asp-(nhch2ch2ph)-asp-leu-oh

Structural Information

Molecular Formula
C39H62N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)NCCC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C39H62N6O11/c1-11-24(6)31(44-36(52)32(23(4)5)45(10)38(55)56-39(7,8)9)35(51)42-26(20-29(46)40-18-17-25-15-13-12-14-16-25)33(49)41-27(21-30(47)48)34(50)43-28(37(53)54)19-22(2)3/h12-16,22-24,26-28,31-32H,11,17-21H2,1-10H3,(H,40,46)(H,41,49)(H,42,51)(H,43,50)(H,44,52)(H,47,48)(H,53,54)/t24-,26-,27-,28-,31-,32-/m0/s1
InChIKey
BWQFQIGGNVOVTB-JMIRHWPHSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.44763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.45491 267.5
[M+Na]+ 813.43685 265.6
[M-H]- 789.44035 275.0
[M+NH4]+ 808.48145 270.7
[M+K]+ 829.41079 257.3
[M+H-H2O]+ 773.44489 245.7
[M+HCOO]- 835.44583 271.3
[M+CH3COO]- 849.46148 310.4
[M+Na-2H]- 811.42230 307.1
[M]+ 790.44708 309.0
[M]- 790.44818 309.0
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.