CID 171990476

Cyanopeptolin cp993

Structural Information

Molecular Formula
C50H71N7O14
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=C(C=C3)O)O)CC(C)C)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C50H71N7O14/c1-9-10-11-12-39(59)51-36(26-41(61)62)45(64)55-43-29(6)71-50(69)42(28(4)5)54-46(65)37(25-31-15-19-33(70-8)20-16-31)56(7)49(68)38(23-27(2)3)57-40(60)22-21-34(48(57)67)52-44(63)35(53-47(43)66)24-30-13-17-32(58)18-14-30/h13-20,27-29,34-38,40,42-43,58,60H,9-12,21-26H2,1-8H3,(H,51,59)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H,61,62)
InChIKey
YVDGNVDQFUHYDQ-UHFFFAOYSA-N
Compound name
3-(hexanoylamino)-4-[[21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

993.5059 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.51318 313.7
[M+Na]+ 1016.4951 314.6
[M-H]- 992.49862 306.8
[M+NH4]+ 1011.5397 311.3
[M+K]+ 1032.4691 292.6
[M+H-H2O]+ 976.50316 285.9
[M+HCOO]- 1038.5041 311.3
[M+CH3COO]- 1052.5198 313.4
[M+Na-2H]- 1014.4806 327.4
[M]+ 993.50535 328.0
[M]- 993.50645 328.0
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.