CID 502981

Dat-val-ile-nhch[ch2co-nh(ch2)2ph]-co-asp-leu-oh

Structural Information

Molecular Formula
C41H58N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)NCCC1=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)NC(=O)CC2=CC=C(C=C2)O
InChI
InChI=1S/C41H58N6O11/c1-7-25(6)36(47-39(55)35(24(4)5)46-33(50)20-27-13-15-28(48)16-14-27)40(56)44-29(21-32(49)42-18-17-26-11-9-8-10-12-26)37(53)43-30(22-34(51)52)38(54)45-31(41(57)58)19-23(2)3/h8-16,23-25,29-31,35-36,48H,7,17-22H2,1-6H3,(H,42,49)(H,43,53)(H,44,56)(H,45,54)(H,46,50)(H,47,55)(H,51,52)(H,57,58)/t25-,29?,30-,31-,35-,36-/m0/s1
InChIKey
XJDVICJZIGHNQI-MYCZEDFCSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.4164 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.42368 279.0
[M+Na]+ 833.40562 277.6
[M-H]- 809.40912 286.0
[M+NH4]+ 828.45022 282.2
[M+K]+ 849.37956 270.7
[M+H-H2O]+ 793.41366 255.9
[M+HCOO]- 855.41460 282.5
[M+CH3COO]- 869.43025 312.2
[M+Na-2H]- 831.39107 317.5
[M]+ 810.41585 321.6
[M]- 810.41695 321.6
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.