CID 476639

Gqvnyeef

Structural Information

Molecular Formula
C44H60N10O16
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CN
InChI
InChI=1S/C44H60N10O16/c1-22(2)37(54-40(65)26(12-15-32(46)56)48-34(58)21-45)43(68)52-30(20-33(47)57)42(67)51-29(18-24-8-10-25(55)11-9-24)41(66)50-27(13-16-35(59)60)38(63)49-28(14-17-36(61)62)39(64)53-31(44(69)70)19-23-6-4-3-5-7-23/h3-11,22,26-31,37,55H,12-21,45H2,1-2H3,(H2,46,56)(H2,47,57)(H,48,58)(H,49,63)(H,50,66)(H,51,67)(H,52,68)(H,53,64)(H,54,65)(H,59,60)(H,61,62)(H,69,70)/t26-,27-,28-,29-,30-,31-,37-/m0/s1
InChIKey
JRPBPXICHKPHDW-DZKWHIJWSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

984.4189 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.42618 304.7
[M+Na]+ 1007.4081 295.7
[M-H]- 983.41162 312.4
[M+NH4]+ 1002.4527 305.0
[M+K]+ 1023.3821 295.5
[M+H-H2O]+ 967.41616 278.6
[M+HCOO]- 1029.4171 304.3
[M+CH3COO]- 1043.4328 305.9
[M+Na-2H]- 1005.3936 347.9
[M]+ 984.41835 335.0
[M]- 984.41945 335.0
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

No patent data available for this compound.