CID 171990369

Cyanopeptolin cp944

Structural Information

Molecular Formula
C44H68N10O13
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)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C44H68N10O13/c1-8-10-32(56)48-29(21-34(58)59)38(61)52-36-24(6)67-43(66)35(23(4)5)51-39(62)30(20-25-12-14-26(55)15-13-25)53(7)42(65)31(19-22(2)3)54-33(57)17-16-28(41(54)64)50-37(60)27(49-40(36)63)11-9-18-47-44(45)46/h12-15,22-24,27-31,33,35-36,55,57H,8-11,16-21H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)(H4,45,46,47)
InChIKey
NATCSHDEGFIWJB-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[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-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.4967 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.50398 309.9
[M+Na]+ 967.48592 307.2
[M-H]- 943.48942 301.8
[M+NH4]+ 962.53052 306.4
[M+K]+ 983.45986 291.3
[M+H-H2O]+ 927.49396 282.0
[M+HCOO]- 989.49490 306.3
[M+CH3COO]- 1003.5106 308.4
[M+Na-2H]- 965.47137 328.7
[M]+ 944.49615 322.7
[M]- 944.49725 322.7
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.