CID 168010292

Cyanostatin b1

Structural Information

Molecular Formula
C40H59N5O9
SMILES
CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C40H59N5O9/c1-5-6-7-8-9-11-30(41)35(48)37(50)42-31(23-26-13-17-28(46)18-14-26)38(51)44(4)34(22-25(2)3)39(52)45-21-10-12-33(45)36(49)43-32(40(53)54)24-27-15-19-29(47)20-16-27/h13-20,25,30-35,46-48H,5-12,21-24,41H2,1-4H3,(H,42,50)(H,43,49)(H,53,54)/t30-,31+,32+,33+,34+,35+/m1/s1
InChIKey
IOOZLJHOWVLNDK-SDCRPUFZSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.4313 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.43858 268.8
[M+Na]+ 776.42052 270.8
[M-H]- 752.42402 272.9
[M+NH4]+ 771.46512 272.1
[M+K]+ 792.39446 265.2
[M+H-H2O]+ 736.42856 246.2
[M+HCOO]- 798.42950 272.7
[M+CH3COO]- 812.44515 297.6
[M+Na-2H]- 774.40597 297.5
[M]+ 753.43075 306.2
[M]- 753.43185 306.2
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.