CID 502978

Dat-n-me-val-ile-nhch[ch2co-n(ch3)ch2ch2ph]-co-asp-leu-oh

Structural Information

Molecular Formula
C43H62N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(C)CCC1=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/C43H62N6O11/c1-9-27(6)37(47-42(58)38(26(4)5)49(8)35(52)22-29-15-17-30(50)18-16-29)41(57)45-31(23-34(51)48(7)20-19-28-13-11-10-12-14-28)39(55)44-32(24-36(53)54)40(56)46-33(43(59)60)21-25(2)3/h10-18,25-27,31-33,37-38,50H,9,19-24H2,1-8H3,(H,44,55)(H,45,57)(H,46,56)(H,47,58)(H,53,54)(H,59,60)/t27-,31?,32-,33-,37-,38-/m0/s1
InChIKey
IZUXASWGOFXXRC-AKNNYUNNSA-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-[methyl(2-phenylethyl)amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.44763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.45491 287.3
[M+Na]+ 861.43685 286.0
[M-H]- 837.44035 296.2
[M+NH4]+ 856.48145 291.1
[M+K]+ 877.41079 277.2
[M+H-H2O]+ 821.44489 264.1
[M+HCOO]- 883.44583 291.2
[M+CH3COO]- 897.46148 320.4
[M+Na-2H]- 859.42230 327.0
[M]+ 838.44708 334.3
[M]- 838.44818 334.3
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.