CID 139590673

Cyanopeptolin cp985

Structural Information

Molecular Formula
C50H63N7O14
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)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C50H63N7O14/c1-6-10-39(60)51-36(26-41(62)63)45(65)55-43-28(4)71-50(70)42(27(2)3)54-46(66)37(24-31-15-19-33(59)20-16-31)56(5)49(69)38(25-29-11-8-7-9-12-29)57-40(61)22-21-34(48(57)68)52-44(64)35(53-47(43)67)23-30-13-17-32(58)18-14-30/h7-9,11-20,27-28,34-38,40,42-43,58-59,61H,6,10,21-26H2,1-5H3,(H,51,60)(H,52,64)(H,53,67)(H,54,66)(H,55,65)(H,62,63)
InChIKey
DYRQEOZVTZDRBA-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-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]-3-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

985.4433 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.45058 305.0
[M+Na]+ 1008.4325 307.5
[M-H]- 984.43602 298.4
[M+NH4]+ 1003.4771 303.2
[M+K]+ 1024.4065 286.2
[M+H-H2O]+ 968.44056 276.6
[M+HCOO]- 1030.4415 303.4
[M+CH3COO]- 1044.4572 305.7
[M+Na-2H]- 1006.4180 318.3
[M]+ 985.44275 321.8
[M]- 985.44385 321.8
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.