CID 171990461

Cyanopeptolin cp949

Structural Information

Molecular Formula
C48H67N7O13
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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C48H67N7O13/c1-9-13-37(56)49-34(25-39(58)59)43(61)53-41-28(6)68-48(66)40(27(4)5)52-44(62)35(23-30-16-18-31(67-8)19-17-30)54(7)47(65)36(24-29-14-11-10-12-15-29)55-38(57)21-20-32(46(55)64)50-42(60)33(22-26(2)3)51-45(41)63/h10-12,14-19,26-28,32-36,38,40-41,57H,9,13,20-25H2,1-8H3,(H,49,56)(H,50,60)(H,51,63)(H,52,62)(H,53,61)(H,58,59)
InChIKey
WTXCDKAKRXEMOS-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(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]-3-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.4797 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.48698 307.7
[M+Na]+ 972.46892 308.9
[M-H]- 948.47242 300.7
[M+NH4]+ 967.51352 305.4
[M+K]+ 988.44286 286.8
[M+H-H2O]+ 932.47696 279.6
[M+HCOO]- 994.47790 305.6
[M+CH3COO]- 1008.4936 307.8
[M+Na-2H]- 970.45437 320.8
[M]+ 949.47915 323.1
[M]- 949.48025 323.1
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.