CID 171990456

Cyanopeptolin cp976

Structural Information

Molecular Formula
C48H68N10O12
SMILES
CCCC(=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)CC(C)C)C
InChI
InChI=1S/C48H68N10O12/c1-6-14-37(59)52-33(26-39(61)62)42(64)56-40-28(4)70-47(69)34(23-27(2)3)55-43(65)35(24-29-15-9-7-10-16-29)57(5)46(68)36(25-30-17-11-8-12-18-30)58-38(60)21-20-32(45(58)67)54-41(63)31(53-44(40)66)19-13-22-51-48(49)50/h7-12,15-18,27-28,31-36,38,40,60H,6,13-14,19-26H2,1-5H3,(H,52,59)(H,53,66)(H,54,63)(H,55,65)(H,56,64)(H,61,62)(H4,49,50,51)
InChIKey
WBZAUIWCZZDREN-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,5-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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

976.50183 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.50911 313.4
[M+Na]+ 999.49105 312.7
[M-H]- 975.49455 305.5
[M+NH4]+ 994.53565 310.6
[M+K]+ 1015.4650 295.8
[M+H-H2O]+ 959.49909 284.0
[M+HCOO]- 1021.5000 310.5
[M+CH3COO]- 1035.5157 312.4
[M+Na-2H]- 997.47650 331.5
[M]+ 976.50128 330.4
[M]- 976.50238 330.4
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.