CID 146682223

Kyanamide

Structural Information

Molecular Formula
C52H73N9O11
SMILES
CCCCCC(=O)N[C@@H](CCC(=O)N)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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)C(C)C)C
InChI
InChI=1S/C52H73N9O11/c1-8-9-11-20-42(63)55-36(21-23-41(53)62)46(65)59-45-31(6)72-52(71)44(30(4)5)58-48(67)39(27-33-28-54-35-19-15-14-18-34(33)35)60(7)51(70)40(26-32-16-12-10-13-17-32)61-43(64)24-22-37(50(61)69)56-47(66)38(25-29(2)3)57-49(45)68/h10,12-19,28-31,36-40,43-45,54,64H,8-9,11,20-27H2,1-7H3,(H2,53,62)(H,55,63)(H,56,66)(H,57,68)(H,58,67)(H,59,65)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
InChIKey
JVVDUOFFWLHVFE-NUOSYCILSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-15-(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]-2-(hexanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.54297 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5502 311.8
[M+Na]+ 1022.5322 314.1
[M-H]- 998.53569 304.6
[M+NH4]+ 1017.5768 310.1
[M+K]+ 1038.5061 296.4
[M+H-H2O]+ 982.54023 283.1
[M+HCOO]- 1044.5412 310.0
[M+CH3COO]- 1058.5568 312.0
[M+Na-2H]- 1020.5176 321.5
[M]+ 999.54242 331.6
[M]- 999.54352 331.6
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.