CID 131852398

Gp100:209-217

Structural Information

Molecular Formula
C42H67N9O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C42H67N9O12/c1-8-23(6)31(44)39(59)50-34(24(7)53)40(60)45-26(16-17-30(43)54)35(55)48-32(21(2)3)41(61)51-18-12-15-29(51)38(58)46-27(19-25-13-10-9-11-14-25)36(56)47-28(20-52)37(57)49-33(22(4)5)42(62)63/h9-11,13-14,21-24,26-29,31-34,52-53H,8,12,15-20,44H2,1-7H3,(H2,43,54)(H,45,60)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,50,59)(H,62,63)/t23-,24+,26-,27-,28-,29-,31-,32-,33-,34-/m0/s1
InChIKey
OMTLZHZHNZQPFL-APLGHMMUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.4909 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.49818 295.9
[M+Na]+ 912.48012 289.7
[M-H]- 888.48362 303.1
[M+NH4]+ 907.52472 297.6
[M+K]+ 928.45406 289.2
[M+H-H2O]+ 872.48816 270.8
[M+HCOO]- 934.48910 297.1
[M+CH3COO]- 948.50475 299.0
[M+Na-2H]- 910.46557 333.6
[M]+ 889.49035 334.9
[M]- 889.49145 334.9
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.