CID 477685

Nh2-y-d-(nh2-phenyl-3-och2co)-y-(nh2-phenyl-3-och2co)-e-oh

Structural Information

Molecular Formula
C43H46N6O15
SMILES
C1=CC=C(C(=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)COC3=CC=CC=C3NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)OCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C43H46N6O15/c44-28(19-24-9-13-26(50)14-10-24)40(58)49-33(21-39(56)57)42(60)48-30-6-2-4-8-35(30)64-23-37(53)46-32(20-25-11-15-27(51)16-12-25)41(59)47-29-5-1-3-7-34(29)63-22-36(52)45-31(43(61)62)17-18-38(54)55/h1-16,28,31-33,50-51H,17-23,44H2,(H,45,52)(H,46,53)(H,47,59)(H,48,60)(H,49,58)(H,54,55)(H,56,57)(H,61,62)/t28-,31-,32-,33-/m0/s1
InChIKey
BNAVDHWUTRFBND-XGKFQTDJSA-N
Compound name
(2S)-2-[[2-[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]phenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

886.3021 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.30938 286.2
[M+Na]+ 909.29132 286.4
[M-H]- 885.29482 292.3
[M+NH4]+ 904.33592 289.2
[M+K]+ 925.26526 280.7
[M+H-H2O]+ 869.29936 262.1
[M+HCOO]- 931.30030 289.4
[M+CH3COO]- 945.31595 291.8
[M+Na-2H]- 907.27677 321.6
[M]+ 886.30155 323.0
[M]- 886.30265 323.0
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.