CID 11787461

Cyanostatin a

Structural Information

Molecular Formula
C38H57N5O9
SMILES
CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C38H57N5O9/c1-6-7-8-9-10-11-29(39)33(46)36(49)40-24(4)34(47)42-32(23(2)3)37(50)43(5)31(22-26-14-19-28(45)20-15-26)35(48)41-30(38(51)52)21-16-25-12-17-27(44)18-13-25/h12-15,17-20,23-24,29-33,44-46H,6-11,16,21-22,39H2,1-5H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)/t24-,29+,30-,31-,32-,33-/m0/s1
InChIKey
DPARKGLYGYXUCH-CNYVOHIJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]propanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

727.41565 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.42293 266.6
[M+Na]+ 750.40487 268.0
[M-H]- 726.40837 271.8
[M+NH4]+ 745.44947 270.3
[M+K]+ 766.37881 260.6
[M+H-H2O]+ 710.41291 245.1
[M+HCOO]- 772.41385 271.0
[M+CH3COO]- 786.42950 297.4
[M+Na-2H]- 748.39032 302.8
[M]+ 727.41510 307.7
[M]- 727.41620 307.7
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

patents stripe