CID 171990298

Cyanopeptolin cp977

Structural Information

Molecular Formula
C50H71N7O13
SMILES
CCCCCC(=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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C50H71N7O13/c1-9-10-12-17-39(58)51-36(27-41(60)61)45(63)55-43-30(6)70-50(68)42(29(4)5)54-46(64)37(25-32-18-20-33(69-8)21-19-32)56(7)49(67)38(26-31-15-13-11-14-16-31)57-40(59)23-22-34(48(57)66)52-44(62)35(24-28(2)3)53-47(43)65/h11,13-16,18-21,28-30,34-38,40,42-43,59H,9-10,12,17,22-27H2,1-8H3,(H,51,58)(H,52,62)(H,53,65)(H,54,64)(H,55,63)(H,60,61)
InChIKey
HBOHJKMWBKSMFO-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(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]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

977.511 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.51828 312.9
[M+Na]+ 1000.5002 314.1
[M-H]- 976.50372 305.9
[M+NH4]+ 995.54482 310.6
[M+K]+ 1016.4742 291.7
[M+H-H2O]+ 960.50826 284.7
[M+HCOO]- 1022.5092 310.7
[M+CH3COO]- 1036.5249 312.8
[M+Na-2H]- 998.48567 326.3
[M]+ 977.51045 328.3
[M]- 977.51155 328.3
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.