CID 171990277

Cyanopeptolin cp947

Structural Information

Molecular Formula
C49H69N7O12
SMILES
CCCCCC(=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=CC=C4)C(C)C)C
InChI
InChI=1S/C49H69N7O12/c1-8-9-12-21-38(57)50-35(27-40(59)60)44(62)54-42-30(6)68-49(67)41(29(4)5)53-45(63)36(25-31-17-13-10-14-18-31)55(7)48(66)37(26-32-19-15-11-16-20-32)56-39(58)23-22-33(47(56)65)51-43(61)34(24-28(2)3)52-46(42)64/h10-11,13-20,28-30,33-37,39,41-42,58H,8-9,12,21-27H2,1-7H3,(H,50,57)(H,51,61)(H,52,64)(H,53,63)(H,54,62)(H,59,60)
InChIKey
FHNKOSWNTFPAET-UHFFFAOYSA-N
Compound name
4-[[2,5-dibenzyl-21-hydroxy-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-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.5004 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.50768 308.2
[M+Na]+ 970.48962 309.5
[M-H]- 946.49312 300.9
[M+NH4]+ 965.53422 305.9
[M+K]+ 986.46356 287.6
[M+H-H2O]+ 930.49766 279.5
[M+HCOO]- 992.49860 306.1
[M+CH3COO]- 1006.5143 308.3
[M+Na-2H]- 968.47507 321.2
[M]+ 947.49985 324.3
[M]- 947.50095 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.