CID 146682043

Cyanopeptolin cp1049

Structural Information

Molecular Formula
C53H77N9O13
SMILES
CCCCCCCC(=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)CCCCC(=N)N)O)CC3=CC=CC=C3)C)CCC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C53H77N9O13/c1-6-7-8-9-13-20-42(64)56-38(30-44(66)67)48(69)60-46-32(4)75-53(74)45(31(2)3)59-49(70)39(27-23-33-21-24-35(63)25-22-33)61(5)52(73)40(29-34-16-11-10-12-17-34)62-43(65)28-26-37(51(62)72)58-47(68)36(57-50(46)71)18-14-15-19-41(54)55/h10-12,16-17,21-22,24-25,31-32,36-40,43,45-46,63,65H,6-9,13-15,18-20,23,26-30H2,1-5H3,(H3,54,55)(H,56,64)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,66,67)
InChIKey
XTMLAEGIWFDMIU-UHFFFAOYSA-N
Compound name
4-[[15-(5-amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-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-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1047.5641 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.5714 324.0
[M+Na]+ 1070.5533 323.7
[M-H]- 1046.5568 316.5
[M+NH4]+ 1065.5979 321.2
[M+K]+ 1086.5273 305.1
[M+H-H2O]+ 1030.5614 294.9
[M+HCOO]- 1092.5623 320.9
[M+CH3COO]- 1106.5780 322.6
[M+Na-2H]- 1068.5388 341.4
[M]+ 1047.5636 339.2
[M]- 1047.5646 339.2
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.