CID 502972

Phch2ch2co-n-me-val-ile-nhch[ch2co-n(ch3)och3]-co-asp-leu-oh

Structural Information

Molecular Formula
C37H58N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(C)OC)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)CCC1=CC=CC=C1
InChI
InChI=1S/C37H58N6O11/c1-10-23(6)31(41-36(51)32(22(4)5)42(7)28(44)17-16-24-14-12-11-13-15-24)35(50)39-25(19-29(45)43(8)54-9)33(48)38-26(20-30(46)47)34(49)40-27(37(52)53)18-21(2)3/h11-15,21-23,25-27,31-32H,10,16-20H2,1-9H3,(H,38,48)(H,39,50)(H,40,49)(H,41,51)(H,46,47)(H,52,53)/t23-,25?,26-,27-,31-,32-/m0/s1
InChIKey
QYLBJOJAQHUSJH-VUKHEHHTSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-[methoxy(methyl)amino]-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.4164 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.42368 271.3
[M+Na]+ 785.40562 268.8
[M-H]- 761.40912 279.0
[M+NH4]+ 780.45022 274.4
[M+K]+ 801.37956 260.7
[M+H-H2O]+ 745.41366 249.8
[M+HCOO]- 807.41460 275.0
[M+CH3COO]- 821.43025 308.7
[M+Na-2H]- 783.39107 310.5
[M]+ 762.41585 314.9
[M]- 762.41695 314.9
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.