CID 171990458

Cyanopeptolin 1020b

Structural Information

Molecular Formula
C52H76N8O13
SMILES
CCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCN)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C52H76N8O13/c1-6-7-8-9-13-19-41(62)54-37(25-27-43(64)65)47(67)58-45-32(4)73-52(72)44(31(2)3)57-48(68)39(29-34-20-22-35(61)23-21-34)59(5)51(71)40(30-33-16-11-10-12-17-33)60-42(63)26-24-38(50(60)70)56-46(66)36(55-49(45)69)18-14-15-28-53/h10-12,16-17,20-23,31-32,36-40,42,44-45,61,63H,6-9,13-15,18-19,24-30,53H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)
InChIKey
WEEKZEVDROFPPB-UHFFFAOYSA-N
Compound name
5-[[15-(4-aminobutyl)-2-benzyl-21-hydroxy-5-[(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]-4-(octanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.55316 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.5604 318.9
[M+Na]+ 1043.5424 319.5
[M-H]- 1019.5459 310.6
[M+NH4]+ 1038.5870 316.1
[M+K]+ 1059.5163 299.6
[M+H-H2O]+ 1003.5504 290.4
[M+HCOO]- 1065.5514 315.9
[M+CH3COO]- 1079.5670 317.9
[M+Na-2H]- 1041.5278 333.7
[M]+ 1020.5526 332.4
[M]- 1020.5537 332.4
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.