CID 132534544

Dtxsid201047215

Structural Information

Molecular Formula
C32H44N4O8
SMILES
CCCCC[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)O)O)N
InChI
InChI=1S/C32H44N4O8/c1-3-4-5-7-24(33)28(39)29(40)34-25(18-20-9-13-22(37)14-10-20)30(41)35(2)27(19-21-11-15-23(38)16-12-21)31(42)36-17-6-8-26(36)32(43)44/h9-16,24-28,37-39H,3-8,17-19,33H2,1-2H3,(H,34,40)(H,43,44)/t24-,25+,26+,27+,28+/m1/s1
InChIKey
DPIAGPAEHFCIAF-ABTFIVDISA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxyoctanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3159 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.32318 242.7
[M+Na]+ 635.30512 235.7
[M-H]- 611.30862 244.6
[M+NH4]+ 630.34972 240.1
[M+K]+ 651.27906 237.0
[M+H-H2O]+ 595.31316 233.1
[M+HCOO]- 657.31410 250.3
[M+CH3COO]- 671.32975 267.4
[M+Na-2H]- 633.29057 230.0
[M]+ 612.31535 239.6
[M]- 612.31645 239.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.