CID 502973

Dat-n-me-val-ile-nhch[ch2co-o(ch2)3ph]-co-asp-leu-oh

Structural Information

Molecular Formula
C43H61N5O12
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)OCCCC1=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)CC2=CC=C(C=C2)O
InChI
InChI=1S/C43H61N5O12/c1-8-27(6)37(47-42(57)38(26(4)5)48(7)34(50)22-29-16-18-30(49)19-17-29)41(56)45-32(24-36(53)60-20-12-15-28-13-10-9-11-14-28)40(55)44-31(23-35(51)52)39(54)46-33(43(58)59)21-25(2)3/h9-11,13-14,16-19,25-27,31-33,37-38,49H,8,12,15,20-24H2,1-7H3,(H,44,55)(H,45,56)(H,46,54)(H,47,57)(H,51,52)(H,58,59)/t27-,31-,32?,33-,37-,38-/m0/s1
InChIKey
ZSHUZWCAQXCAOA-YXSZOSKGSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.4317 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.43898 282.4
[M+Na]+ 862.42092 281.3
[M-H]- 838.42442 290.6
[M+NH4]+ 857.46552 285.9
[M+K]+ 878.39486 272.1
[M+H-H2O]+ 822.42896 259.4
[M+HCOO]- 884.42990 286.2
[M+CH3COO]- 898.44555 315.5
[M+Na-2H]- 860.40637 320.1
[M]+ 839.43115 325.8
[M]- 839.43225 325.8
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.