CID 477303

Fyisfvede

Structural Information

Molecular Formula
C55H73N9O18
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C55H73N9O18/c1-5-30(4)46(64-51(77)38(26-33-16-18-34(66)19-17-33)59-47(73)35(56)24-31-12-8-6-9-13-31)54(80)62-41(28-65)52(78)60-39(25-32-14-10-7-11-15-32)50(76)63-45(29(2)3)53(79)57-36(20-22-42(67)68)48(74)61-40(27-44(71)72)49(75)58-37(55(81)82)21-23-43(69)70/h6-19,29-30,35-41,45-46,65-66H,5,20-28,56H2,1-4H3,(H,57,79)(H,58,75)(H,59,73)(H,60,78)(H,61,74)(H,62,80)(H,63,76)(H,64,77)(H,67,68)(H,69,70)(H,71,72)(H,81,82)/t30-,35-,36-,37-,38-,39-,40-,41-,45-,46-/m0/s1
InChIKey
ZFPBMWCWPOUQNX-NBJQPUORSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1147.5073 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1148.5146 334.6
[M+Na]+ 1170.4965 325.5
[M-H]- 1146.5000 345.2
[M+NH4]+ 1165.5411 335.1
[M+K]+ 1186.4705 322.7
[M+H-H2O]+ 1130.5046 305.8
[M+HCOO]- 1192.5055 333.8
[M+CH3COO]- 1206.5212 334.6
[M+Na-2H]- 1168.4820 377.4
[M]+ 1147.5068 365.4
[M]- 1147.5078 365.4
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.