CID 486580

Chembl387048

Structural Information

Molecular Formula
C53H64N8O18
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C53H64N8O18/c1-27(2)19-37(47(72)58-41(25-45(69)70)51(76)56-39(22-30-7-15-34(65)16-8-30)49(74)60-42(53(78)79)23-31-9-17-35(66)18-10-31)55-50(75)40(24-44(67)68)59-48(73)38(21-29-5-13-33(64)14-6-29)57-52(77)43(26-62)61-46(71)36(54)20-28-3-11-32(63)12-4-28/h3-18,27,36-43,62-66H,19-26,54H2,1-2H3,(H,55,75)(H,56,76)(H,57,77)(H,58,72)(H,59,73)(H,60,74)(H,61,71)(H,67,68)(H,69,70)(H,78,79)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
BGSLKSKAHOQAFE-AQJXLSMYSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1100.4338 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.4411 325.2
[M+Na]+ 1123.4230 319.8
[M-H]- 1099.4265 335.2
[M+NH4]+ 1118.4676 326.9
[M+K]+ 1139.3970 316.5
[M+H-H2O]+ 1083.4311 297.5
[M+HCOO]- 1145.4320 325.9
[M+CH3COO]- 1159.4477 327.0
[M+Na-2H]- 1121.4085 366.3
[M]+ 1100.4333 358.0
[M]- 1100.4343 358.0
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.