CID 456373

(cbz-val-tyr-psi(choh))2

Structural Information

Molecular Formula
C44H54N4O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@H]([C@@H]([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H54N4O10/c1-27(2)37(47-43(55)57-25-31-11-7-5-8-12-31)41(53)45-35(23-29-15-19-33(49)20-16-29)39(51)40(52)36(24-30-17-21-34(50)22-18-30)46-42(54)38(28(3)4)48-44(56)58-26-32-13-9-6-10-14-32/h5-22,27-28,35-40,49-52H,23-26H2,1-4H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t35-,36-,37-,38-,39+,40+/m0/s1
InChIKey
ZHMWHURXFUBBNZ-RRUVMKMCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(4-hydroxyphenyl)-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.384 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.39128 274.2
[M+Na]+ 821.37322 278.4
[M-H]- 797.37672 280.7
[M+NH4]+ 816.41782 278.9
[M+K]+ 837.34716 269.0
[M+H-H2O]+ 781.38126 250.4
[M+HCOO]- 843.38220 279.5
[M+CH3COO]- 857.39785 300.1
[M+Na-2H]- 819.35867 307.7
[M]+ 798.38345 318.9
[M]- 798.38455 318.9
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.