CID 146683912

Cyanopeptolin 1034

Structural Information

Molecular Formula
C53H78N8O13
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)CC)C
InChI
InChI=1S/C53H78N8O13/c1-6-8-9-10-14-20-42(63)55-38(26-28-44(65)66)48(68)59-46-33(4)74-53(73)45(32(3)7-2)58-49(69)40(30-35-21-23-36(62)24-22-35)60(5)52(72)41(31-34-17-12-11-13-18-34)61-43(64)27-25-39(51(61)71)57-47(67)37(56-50(46)70)19-15-16-29-54/h11-13,17-18,21-24,32-33,37-41,43,45-46,62,64H,6-10,14-16,19-20,25-31,54H2,1-5H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66)
InChIKey
VRDHHEHNPQTZLR-UHFFFAOYSA-N
Compound name
5-[[15-(4-aminobutyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-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

1034.5688 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.5761 321.5
[M+Na]+ 1057.5580 322.1
[M-H]- 1033.5615 313.3
[M+NH4]+ 1052.6026 318.7
[M+K]+ 1073.5320 302.1
[M+H-H2O]+ 1017.5661 292.9
[M+HCOO]- 1079.5670 318.5
[M+CH3COO]- 1093.5827 320.4
[M+Na-2H]- 1055.5435 336.4
[M]+ 1034.5683 335.0
[M]- 1034.5693 335.0
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.