CID 171990471

Cyanopeptolin cp999d

Structural Information

Molecular Formula
C51H65N7O14
SMILES
CCCC(=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(N(C1=O)C)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/c1-7-11-40(61)52-36(27-42(63)64)45(65)55-44-29(4)72-51(71)43(28(2)3)54-47(67)38(25-32-16-20-34(60)21-17-32)56(5)49(69)39(26-30-12-9-8-10-13-30)58-41(62)23-22-35(48(58)68)53-46(66)37(57(6)50(44)70)24-31-14-18-33(59)19-15-31/h8-10,12-21,28-29,35-39,41,43-44,59-60,62H,7,11,22-27H2,1-6H3,(H,52,61)(H,53,66)(H,54,67)(H,55,65)(H,63,64)
InChIKey
YFBZNOGXOCIVDR-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11,14-trimethyl-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]-3-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.4589 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.4662 310.1
[M+Na]+ 1022.4481 313.0
[M-H]- 998.45162 303.9
[M+NH4]+ 1017.4927 308.6
[M+K]+ 1038.4221 290.5
[M+H-H2O]+ 982.45616 282.1
[M+HCOO]- 1044.4571 308.7
[M+CH3COO]- 1058.4728 310.8
[M+Na-2H]- 1020.4336 323.8
[M]+ 999.45835 327.7
[M]- 999.45945 327.7
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.