CID 502976

Dat-n-me-val-ile-nhch[ch2co-n(ch3)2]-co-asp-leu-oh

Structural Information

Molecular Formula
C36H56N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(C)C)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/C36H56N6O11/c1-10-21(6)30(40-35(51)31(20(4)5)42(9)28(45)16-22-11-13-23(43)14-12-22)34(50)38-24(17-27(44)41(7)8)32(48)37-25(18-29(46)47)33(49)39-26(36(52)53)15-19(2)3/h11-14,19-21,24-26,30-31,43H,10,15-18H2,1-9H3,(H,37,48)(H,38,50)(H,39,49)(H,40,51)(H,46,47)(H,52,53)/t21-,24?,25-,26-,30-,31-/m0/s1
InChIKey
WZAWSAUDEANNRD-KBRAIHPPSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-(dimethylamino)-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

748.4007 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.40798 269.2
[M+Na]+ 771.38992 266.7
[M-H]- 747.39342 277.0
[M+NH4]+ 766.43452 272.4
[M+K]+ 787.36386 259.0
[M+H-H2O]+ 731.39796 247.9
[M+HCOO]- 793.39890 272.9
[M+CH3COO]- 807.41455 306.4
[M+Na-2H]- 769.37537 308.8
[M]+ 748.40015 312.5
[M]- 748.40125 312.5
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.