CID 5481559

Ddlffead

Structural Information

Molecular Formula
C44H58N8O17
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C44H58N8O17/c1-22(2)16-28(49-43(67)31(20-35(57)58)48-38(62)26(45)19-34(55)56)40(64)50-30(18-25-12-8-5-9-13-25)42(66)51-29(17-24-10-6-4-7-11-24)41(65)47-27(14-15-33(53)54)39(63)46-23(3)37(61)52-32(44(68)69)21-36(59)60/h4-13,22-23,26-32H,14-21,45H2,1-3H3,(H,46,63)(H,47,65)(H,48,62)(H,49,67)(H,50,64)(H,51,66)(H,52,61)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t23-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
XJUKAQDGVJDNIQ-UOGODTEOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

970.39197 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.39925 300.0
[M+Na]+ 993.38119 291.5
[M-H]- 969.38469 308.9
[M+NH4]+ 988.42579 300.8
[M+K]+ 1009.3551 289.0
[M+H-H2O]+ 953.38923 273.8
[M+HCOO]- 1015.3902 300.4
[M+CH3COO]- 1029.4058 302.2
[M+Na-2H]- 991.36664 341.1
[M]+ 970.39142 332.6
[M]- 970.39252 332.6
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

No patent data available for this compound.