CID 171990256

Cyanopeptolin cp975

Structural Information

Molecular Formula
C51H73N7O12
SMILES
CCCCCCCC(=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/C51H73N7O12/c1-8-9-10-11-18-23-40(59)52-37(29-42(61)62)46(64)56-44-32(6)70-51(69)43(31(4)5)55-47(65)38(27-33-19-14-12-15-20-33)57(7)50(68)39(28-34-21-16-13-17-22-34)58-41(60)25-24-35(49(58)67)53-45(63)36(26-30(2)3)54-48(44)66/h12-17,19-22,30-32,35-39,41,43-44,60H,8-11,18,23-29H2,1-7H3,(H,52,59)(H,53,63)(H,54,66)(H,55,65)(H,56,64)(H,61,62)
InChIKey
CEEVOAACQOMWLV-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-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

975.53174 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.53902 313.5
[M+Na]+ 998.52096 314.7
[M-H]- 974.52446 306.2
[M+NH4]+ 993.56556 311.1
[M+K]+ 1014.4949 292.5
[M+H-H2O]+ 958.52900 284.6
[M+HCOO]- 1020.5299 311.2
[M+CH3COO]- 1034.5456 313.2
[M+Na-2H]- 996.50641 326.6
[M]+ 975.53119 329.5
[M]- 975.53229 329.5
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.