CID 146682049

Cyanopeptolin cp1013

Structural Information

Molecular Formula
C52H67N7O14
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)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/C52H67N7O14/c1-6-7-9-14-41(62)53-38(28-43(64)65)47(67)57-45-30(4)73-52(72)44(29(2)3)56-48(68)39(26-33-17-21-35(61)22-18-33)58(5)51(71)40(27-31-12-10-8-11-13-31)59-42(63)24-23-36(50(59)70)54-46(66)37(55-49(45)69)25-32-15-19-34(60)20-16-32/h8,10-13,15-22,29-30,36-40,42,44-45,60-61,63H,6-7,9,14,23-28H2,1-5H3,(H,53,62)(H,54,66)(H,55,69)(H,56,68)(H,57,67)(H,64,65)
InChIKey
NRHWSONYEDJRPT-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-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1013.4746 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.4819 310.1
[M+Na]+ 1036.4638 312.6
[M-H]- 1012.4673 303.5
[M+NH4]+ 1031.5084 308.3
[M+K]+ 1052.4378 291.0
[M+H-H2O]+ 996.47186 281.5
[M+HCOO]- 1058.4728 308.4
[M+CH3COO]- 1072.4885 310.5
[M+Na-2H]- 1034.4493 323.6
[M]+ 1013.4741 326.9
[M]- 1013.4751 326.9
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.