CID 171990295

Cyanopeptolin cp949b

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(N(C1=O)C)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C48H67N7O13/c1-9-13-37(57)49-33(25-39(59)60)42(61)52-41-28(6)68-48(67)40(27(4)5)51-44(63)35(23-30-16-18-31(56)19-17-30)53(7)46(65)36(24-29-14-11-10-12-15-29)55-38(58)21-20-32(45(55)64)50-43(62)34(22-26(2)3)54(8)47(41)66/h10-12,14-19,26-28,32-36,38,40-41,56,58H,9,13,20-25H2,1-8H3,(H,49,57)(H,50,62)(H,51,63)(H,52,61)(H,59,60)
InChIKey
GYKILQFSAQATHA-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11,14-trimethyl-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.48698 308.5
[M+Na]+ 972.46892 310.0
[M-H]- 948.47242 301.8
[M+NH4]+ 967.51352 306.4
[M+K]+ 988.44286 287.5
[M+H-H2O]+ 932.47696 280.9
[M+HCOO]- 994.47790 306.6
[M+CH3COO]- 1008.4936 308.8
[M+Na-2H]- 970.45437 322.1
[M]+ 949.47915 324.3
[M]- 949.48025 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.