CID 502992

(3,4-dihydroxyph)ch2ch2co-n-me-val-ile-asp-(pyrrolidino)-asp-leu-oh

Structural Information

Molecular Formula
C39H60N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)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)CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C39H60N6O12/c1-8-23(6)33(43-38(55)34(22(4)5)44(7)30(48)14-12-24-11-13-28(46)29(47)18-24)37(54)41-25(19-31(49)45-15-9-10-16-45)35(52)40-26(20-32(50)51)36(53)42-27(39(56)57)17-21(2)3/h11,13,18,21-23,25-27,33-34,46-47H,8-10,12,14-17,19-20H2,1-7H3,(H,40,52)(H,41,54)(H,42,53)(H,43,55)(H,50,51)(H,56,57)/t23-,25-,26-,27-,33-,34-/m0/s1
InChIKey
HPXXTCJOCQXKJW-WPPNMVNMSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.42694 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.43422 274.2
[M+Na]+ 827.41616 271.3
[M-H]- 803.41966 280.6
[M+NH4]+ 822.46076 276.6
[M+K]+ 843.39010 266.7
[M+H-H2O]+ 787.42420 251.3
[M+HCOO]- 849.42514 277.0
[M+CH3COO]- 863.44079 308.7
[M+Na-2H]- 825.40161 306.8
[M]+ 804.42639 311.9
[M]- 804.42749 311.9
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.