CID 171990343

Cyanopeptolin cp1046

Structural Information

Molecular Formula
C53H78N10O12
SMILES
CCCCCCCCCC(=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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI
InChI=1S/C53H78N10O12/c1-6-7-8-9-10-11-18-25-41(64)57-38(31-43(66)67)47(69)61-45-33(4)75-52(74)44(32(2)3)60-48(70)39(29-34-20-14-12-15-21-34)62(5)51(73)40(30-35-22-16-13-17-23-35)63-42(65)27-26-37(50(63)72)59-46(68)36(58-49(45)71)24-19-28-56-53(54)55/h12-17,20-23,32-33,36-40,42,44-45,65H,6-11,18-19,24-31H2,1-5H3,(H,57,64)(H,58,71)(H,59,68)(H,60,70)(H,61,69)(H,66,67)(H4,54,55,56)
InChIKey
KLGVRWGTRMVYAY-UHFFFAOYSA-N
Compound name
3-(decanoylamino)-4-[[2,5-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5801 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5874 326.5
[M+Na]+ 1069.5693 325.9
[M-H]- 1045.5728 318.7
[M+NH4]+ 1064.6139 323.6
[M+K]+ 1085.5433 308.2
[M+H-H2O]+ 1029.5774 296.8
[M+HCOO]- 1091.5783 323.2
[M+CH3COO]- 1105.5940 324.9
[M+Na-2H]- 1067.5548 345.1
[M]+ 1046.5796 343.4
[M]- 1046.5806 343.4
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.