CID 155802214

Cyanopeptolin cb071

Structural Information

Molecular Formula
C48H75ClN10O13
SMILES
CCCCCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)[C@@H](C)CC)C)CC3=CC(=C(C=C3)OC)Cl)C(C)C)C
InChI
InChI=1S/C48H75ClN10O13/c1-9-11-12-15-35(60)53-31(18-21-37(62)63)42(65)57-39-27(6)72-47(70)38(25(3)4)56-43(66)33(24-28-16-19-34(71-8)29(49)23-28)58(7)46(69)40(26(5)10-2)59-36(61)20-17-32(45(59)68)55-41(64)30(54-44(39)67)14-13-22-52-48(50)51/h16,19,23,25-27,30-33,36,38-40,61H,9-15,17-18,20-22,24H2,1-8H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t26-,27-,30-,31+,32-,33-,36+,38-,39+,40+/m0/s1
InChIKey
NCIYGUIDUVAJPC-AYJNPUFISA-N
Compound name
(4R)-5-[[(2R,5S,8S,11S,12R,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1034.5204 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.5277 311.3
[M+Na]+ 1057.5096 309.6
[M-H]- 1033.5131 304.0
[M+NH4]+ 1052.5542 308.3
[M+K]+ 1073.4836 292.1
[M+H-H2O]+ 1017.5177 284.3
[M+HCOO]- 1079.5186 308.2
[M+CH3COO]- 1093.5343 310.2
[M+Na-2H]- 1055.4951 332.3
[M]+ 1034.5199 324.9
[M]- 1034.5209 324.9
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.