CID 155802455

Dtxsid901334275

Structural Information

Molecular Formula
C41H63N5O9
SMILES
CCCCCCC[C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI
InChI=1S/C41H63N5O9/c1-9-10-11-12-13-14-31(42-6)36(49)38(51)44-34(25(2)3)39(52)46(8)35(26(4)5)40(53)45(7)33(24-28-17-21-30(48)22-18-28)37(50)43-32(41(54)55)23-27-15-19-29(47)20-16-27/h15-22,25-26,31-36,42,47-49H,9-14,23-24H2,1-8H3,(H,43,50)(H,44,51)(H,54,55)/t31-,32+,33+,34+,35+,36-/m1/s1
InChIKey
ZMXDUWZRGQQFIH-MLMLQBJQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.4626 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.46988 276.9
[M+Na]+ 792.45182 278.3
[M-H]- 768.45532 283.9
[M+NH4]+ 787.49642 281.0
[M+K]+ 808.42576 268.9
[M+H-H2O]+ 752.45986 255.0
[M+HCOO]- 814.46080 281.5
[M+CH3COO]- 828.47645 307.8
[M+Na-2H]- 790.43727 314.6
[M]+ 769.46205 322.2
[M]- 769.46315 322.2
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.