CID 146684709

Cyanopeptolin 986

Structural Information

Molecular Formula
C47H74N10O13
SMILES
CCCCCC(=O)NC(CCC(=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)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C47H74N10O13/c1-8-9-10-13-35(59)51-31(19-21-37(61)62)41(64)55-39-27(6)70-46(69)38(26(4)5)54-42(65)33(24-28-14-16-29(58)17-15-28)56(7)45(68)34(23-25(2)3)57-36(60)20-18-32(44(57)67)53-40(63)30(52-43(39)66)12-11-22-50-47(48)49/h14-17,25-27,30-34,36,38-39,58,60H,8-13,18-24H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)
InChIKey
IJAPBAZLQXFSLT-UHFFFAOYSA-N
Compound name
5-[[15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

986.5437 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.55098 317.8
[M+Na]+ 1009.5329 315.2
[M-H]- 985.53642 309.8
[M+NH4]+ 1004.5775 314.3
[M+K]+ 1025.5069 298.9
[M+H-H2O]+ 969.54096 289.7
[M+HCOO]- 1031.5419 314.1
[M+CH3COO]- 1045.5576 316.0
[M+Na-2H]- 1007.5184 336.9
[M]+ 986.54315 330.6
[M]- 986.54425 330.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.