CID 171990326

Cyanopeptolin cp999c

Structural Information

Molecular Formula
C51H65N7O14
SMILES
CCCC(=O)NC(CCC(=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)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C51H65N7O14/c1-6-10-40(61)52-35(22-24-42(63)64)45(65)56-44-29(4)72-51(71)43(28(2)3)55-47(67)38(26-32-15-19-34(60)20-16-32)57(5)50(70)39(27-30-11-8-7-9-12-30)58-41(62)23-21-36(49(58)69)53-46(66)37(54-48(44)68)25-31-13-17-33(59)18-14-31/h7-9,11-20,28-29,35-39,41,43-44,59-60,62H,6,10,21-27H2,1-5H3,(H,52,61)(H,53,66)(H,54,68)(H,55,67)(H,56,65)(H,63,64)
InChIKey
IYZIMIONMBACQY-UHFFFAOYSA-N
Compound name
5-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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-(butanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.4589 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.4662 307.5
[M+Na]+ 1022.4481 310.0
[M-H]- 998.45162 300.9
[M+NH4]+ 1017.4927 305.8
[M+K]+ 1038.4221 288.6
[M+H-H2O]+ 982.45616 279.1
[M+HCOO]- 1044.4571 305.9
[M+CH3COO]- 1058.4728 308.1
[M+Na-2H]- 1020.4336 321.0
[M]+ 999.45835 324.3
[M]- 999.45945 324.3
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.