CID 146684708

Cyanopeptolin 1014

Structural Information

Molecular Formula
C49H78N10O13
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)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C49H78N10O13/c1-8-9-10-11-12-15-37(61)53-33(21-23-39(63)64)43(66)57-41-29(6)72-48(71)40(28(4)5)56-44(67)35(26-30-16-18-31(60)19-17-30)58(7)47(70)36(25-27(2)3)59-38(62)22-20-34(46(59)69)55-42(65)32(54-45(41)68)14-13-24-52-49(50)51/h16-19,27-29,32-36,38,40-41,60,62H,8-15,20-26H2,1-7H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)
InChIKey
XROOLCIJEAHFKQ-UHFFFAOYSA-N
Compound name
5-[[15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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]-4-(octanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1014.575 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.5823 323.1
[M+Na]+ 1037.5642 320.5
[M-H]- 1013.5677 315.1
[M+NH4]+ 1032.6088 319.6
[M+K]+ 1053.5382 303.9
[M+H-H2O]+ 997.57226 294.9
[M+HCOO]- 1059.5732 319.2
[M+CH3COO]- 1073.5889 321.0
[M+Na-2H]- 1035.5497 342.4
[M]+ 1014.5745 335.8
[M]- 1014.5755 335.8
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.