CID 146684820

Cyanopeptolin 1017

Structural Information

Molecular Formula
C48H72ClN9O13
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)CC(C)C)CC3=CC=C(C=C3)OCl)C)C(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C
InChI
InChI=1S/C48H72ClN9O13/c1-24(2)21-33-42(63)52-32-17-19-38(61)58(46(32)67)40(26(5)6)47(68)56(9)36(23-29-12-14-30(71-49)15-13-29)44(65)54-34(22-25(3)4)48(69)70-27(7)39(45(66)53-33)55-41(62)31(16-18-37(50)60)51-43(64)35-11-10-20-57(35)28(8)59/h12-15,24-27,31-36,38-40,61H,10-11,16-23H2,1-9H3,(H2,50,60)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,62)
InChIKey
YXGJKFTTZSRCPT-UHFFFAOYSA-N
Compound name
[4-[[12-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-amino-5-oxopentanoyl]amino]-21-hydroxy-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-5-yl]methyl]phenyl] hypochlorite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.49384 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.5011 302.8
[M+Na]+ 1040.4831 302.2
[M-H]- 1016.4866 296.2
[M+NH4]+ 1035.5277 300.2
[M+K]+ 1056.4570 284.7
[M+H-H2O]+ 1000.4911 275.0
[M+HCOO]- 1062.4920 300.3
[M+CH3COO]- 1076.5077 302.5
[M+Na-2H]- 1038.4685 315.7
[M]+ 1017.4933 317.0
[M]- 1017.4944 317.0
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.