CID 476661

Yfnfpqit

Structural Information

Molecular Formula
C51H68N10O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C51H68N10O13/c1-4-28(2)42(49(71)60-43(29(3)62)51(73)74)59-45(67)35(21-22-40(53)64)55-48(70)39-16-11-23-61(39)50(72)38(26-31-14-9-6-10-15-31)58-47(69)37(27-41(54)65)57-46(68)36(25-30-12-7-5-8-13-30)56-44(66)34(52)24-32-17-19-33(63)20-18-32/h5-10,12-15,17-20,28-29,34-39,42-43,62-63H,4,11,16,21-27,52H2,1-3H3,(H2,53,64)(H2,54,65)(H,55,70)(H,56,66)(H,57,68)(H,58,69)(H,59,67)(H,60,71)(H,73,74)/t28-,29+,34-,35-,36-,37-,38-,39-,42-,43-/m0/s1
InChIKey
BMZIEBLPKPABRN-MRRABYBBSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1028.4967 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.5040 317.0
[M+Na]+ 1051.4859 312.3
[M-H]- 1027.4894 325.3
[M+NH4]+ 1046.5305 319.1
[M+K]+ 1067.4599 311.9
[M+H-H2O]+ 1011.4940 289.0
[M+HCOO]- 1073.4949 318.1
[M+CH3COO]- 1087.5106 319.3
[M+Na-2H]- 1049.4714 355.7
[M]+ 1028.4962 358.0
[M]- 1028.4972 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.