CID 502983

Dat-val-ile-nhch[ch2co-n(et)2]-co-asp-leu-oh

Structural Information

Molecular Formula
C37H58N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(CC)CC)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)NC(=O)CC1=CC=C(C=C1)O
InChI
InChI=1S/C37H58N6O11/c1-9-22(8)32(42-35(51)31(21(6)7)41-28(45)17-23-12-14-24(44)15-13-23)36(52)39-25(18-29(46)43(10-2)11-3)33(49)38-26(19-30(47)48)34(50)40-27(37(53)54)16-20(4)5/h12-15,20-22,25-27,31-32,44H,9-11,16-19H2,1-8H3,(H,38,49)(H,39,52)(H,40,50)(H,41,45)(H,42,51)(H,47,48)(H,53,54)/t22-,25?,26-,27-,31-,32-/m0/s1
InChIKey
CKSSPJBSWLXNTR-UKHSZJRSSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-(diethylamino)-2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.42368 270.4
[M+Na]+ 785.40562 267.8
[M-H]- 761.40912 277.3
[M+NH4]+ 780.45022 273.3
[M+K]+ 801.37956 260.9
[M+H-H2O]+ 745.41366 248.9
[M+HCOO]- 807.41460 273.8
[M+CH3COO]- 821.43025 306.9
[M+Na-2H]- 783.39107 309.5
[M]+ 762.41585 311.4
[M]- 762.41695 311.4
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.