CID 171990323

Cyanopeptolin cp1016

Structural Information

Molecular Formula
C51H65N7O15
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(NC1=O)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC(=C(C=C5)OC)O)C(C)C)C
InChI
InChI=1S/C51H65N7O15/c1-7-11-40(61)52-35(26-42(63)64)46(66)56-44-28(4)73-51(71)43(27(2)3)55-47(67)36(24-31-16-20-39(72-6)38(60)25-31)57(5)50(70)37(23-29-12-9-8-10-13-29)58-41(62)21-19-33(49(58)69)53-45(65)34(54-48(44)68)22-30-14-17-32(59)18-15-30/h8-10,12-18,20,25,27-28,33-37,41,43-44,59-60,62H,7,11,19,21-24,26H2,1-6H3,(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,56,66)(H,63,64)
InChIKey
IWXVGDJVLMBNJB-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-15-[(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]-3-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1015.45386 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.4611 310.0
[M+Na]+ 1038.4431 312.4
[M-H]- 1014.4466 303.7
[M+NH4]+ 1033.4877 308.2
[M+K]+ 1054.4170 290.7
[M+H-H2O]+ 998.45112 282.1
[M+HCOO]- 1060.4521 308.4
[M+CH3COO]- 1074.4677 310.5
[M+Na-2H]- 1036.4285 323.7
[M]+ 1015.4533 326.1
[M]- 1015.4544 326.1
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.