CID 56603678

2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

Structural Information

Molecular Formula
C50H73N11O18
SMILES
CC(C)CC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)N
InChI
InChI=1S/C50H73N11O18/c1-25(2)16-32(43(71)53-21-40(67)54-37(23-63)48(76)60-36(50(78)79)17-26(3)4)57-44(72)31(14-15-41(68)69)55-45(73)34(19-28-10-12-29(65)13-11-28)58-49(77)38(24-64)61-47(75)35(20-39(52)66)59-46(74)33(56-42(70)30(51)22-62)18-27-8-6-5-7-9-27/h5-13,25-26,30-38,62-65H,14-24,51H2,1-4H3,(H2,52,66)(H,53,71)(H,54,67)(H,55,73)(H,56,70)(H,57,72)(H,58,77)(H,59,74)(H,60,76)(H,61,75)(H,68,69)(H,78,79)
InChIKey
CCOGGRVMAGXQLQ-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

1115.5135 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.5208 327.5
[M+Na]+ 1138.5027 315.5
[M-H]- 1114.5062 336.2
[M+NH4]+ 1133.5473 326.4
[M+K]+ 1154.4767 316.2
[M+H-H2O]+ 1098.5108 299.6
[M+HCOO]- 1160.5117 325.0
[M+CH3COO]- 1174.5274 325.9
[M+Na-2H]- 1136.4882 371.6
[M]+ 1115.5130 349.6
[M]- 1115.5140 349.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe