CID 163111042

Hoshinoamide a

Structural Information

Molecular Formula
C61H95N9O12
SMILES
CCC(C)C(C(=O)N(C)C(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)C(CC(C)C)N(C)C(=O)CCCCCNC(=O)CCCC3=CC=C(C=C3)O
InChI
InChI=1S/C61H95N9O12/c1-13-41(8)53(66-56(76)47(36-38(2)3)67(9)51(74)27-18-15-19-34-63-50(73)26-20-24-42-28-30-44(71)31-29-42)60(80)69(11)54(40(6)7)57(77)64-45(32-33-49(62)72)55(75)65-52(39(4)5)59(79)68(10)48(37-43-22-16-14-17-23-43)58(78)70-35-21-25-46(70)61(81)82-12/h14,16-17,22-23,28-31,38-41,45-48,52-54,71H,13,15,18-21,24-27,32-37H2,1-12H3,(H2,62,72)(H,63,73)(H,64,77)(H,65,75)(H,66,76)
InChIKey
MBRGVPJSDHLXNJ-UHFFFAOYSA-N
Compound name
methyl 1-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[6-[4-(4-hydroxyphenyl)butanoylamino]hexanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1145.71 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.7173 346.7
[M+Na]+ 1168.6992 342.7
[M-H]- 1144.7027 358.0
[M+NH4]+ 1163.7438 349.8
[M+K]+ 1184.6732 335.1
[M+H-H2O]+ 1128.7073 320.0
[M+HCOO]- 1190.7082 348.3
[M+CH3COO]- 1204.7239 348.9
[M+Na-2H]- 1166.6847 387.2
[M]+ 1145.7095 395.4
[M]- 1145.7105 395.4
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.