CID 502984

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

Structural Information

Molecular Formula
C42H60N6O11
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)NC(=O)CC2=CC=C(C=C2)O
InChI
InChI=1S/C42H60N6O11/c1-8-26(6)37(47-40(56)36(25(4)5)46-33(50)21-28-14-16-29(49)17-15-28)41(57)44-30(22-34(51)48(7)19-18-27-12-10-9-11-13-27)38(54)43-31(23-35(52)53)39(55)45-32(42(58)59)20-24(2)3/h9-17,24-26,30-32,36-37,49H,8,18-23H2,1-7H3,(H,43,54)(H,44,57)(H,45,55)(H,46,50)(H,47,56)(H,52,53)(H,58,59)/t26-,30?,31-,32-,36-,37-/m0/s1
InChIKey
SWPOBWOQRKGBRI-NRCOMLQZSA-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-[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

824.432 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.43928 283.3
[M+Na]+ 847.42122 281.9
[M-H]- 823.42472 291.2
[M+NH4]+ 842.46582 286.7
[M+K]+ 863.39516 274.0
[M+H-H2O]+ 807.42926 260.1
[M+HCOO]- 869.43020 287.0
[M+CH3COO]- 883.44585 316.4
[M+Na-2H]- 845.40667 322.4
[M]+ 824.43145 328.1
[M]- 824.43255 328.1
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.