CID 502977

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

Structural Information

Molecular Formula
C38H60N6O11
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)N(C)C(=O)CC1=CC=C(C=C1)O
InChI
InChI=1S/C38H60N6O11/c1-10-23(8)32(42-37(53)33(22(6)7)43(9)29(46)18-24-13-15-25(45)16-14-24)36(52)40-26(19-30(47)44(11-2)12-3)34(50)39-27(20-31(48)49)35(51)41-28(38(54)55)17-21(4)5/h13-16,21-23,26-28,32-33,45H,10-12,17-20H2,1-9H3,(H,39,50)(H,40,52)(H,41,51)(H,42,53)(H,48,49)(H,54,55)/t23-,26?,27-,28-,32-,33-/m0/s1
InChIKey
GALOCEAPDVQNHO-RXMJVLLPSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-(diethylamino)-2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]-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

776.432 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.43928 274.4
[M+Na]+ 799.42122 272.0
[M-H]- 775.42472 282.2
[M+NH4]+ 794.46582 277.6
[M+K]+ 815.39516 264.0
[M+H-H2O]+ 759.42926 253.0
[M+HCOO]- 821.43020 278.0
[M+CH3COO]- 835.44585 311.1
[M+Na-2H]- 797.40667 314.2
[M]+ 776.43145 317.6
[M]- 776.43255 317.6
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.