CID 21668738

Yanucamide b

Structural Information

Molecular Formula
C34H49N3O7
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H](C(=O)N([C@@H](C(=O)NCCC(=O)OC(C(C(=O)N1)(C)C)CCCC#C)CC2=CC=CC=C2)C)C(C)C
InChI
InChI=1S/C34H49N3O7/c1-9-11-13-18-26-34(6,7)33(42)36-28(23(5)10-2)32(41)44-29(22(3)4)31(40)37(8)25(21-24-16-14-12-15-17-24)30(39)35-20-19-27(38)43-26/h1,12,14-17,22-23,25-26,28-29H,10-11,13,18-21H2,2-8H3,(H,35,39)(H,36,42)/t23-,25+,26?,28-,29-/m0/s1
InChIKey
YGNYZDWBKLMWKA-CMOSHRNSSA-N
Compound name
(2S,5R,16S)-5-benzyl-16-[(2S)-butan-2-yl]-4,13,13-trimethyl-12-pent-4-ynyl-2-propan-2-yl-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

611.35706 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.36434 238.0
[M+Na]+ 634.34628 243.0
[M-H]- 610.34978 235.2
[M+NH4]+ 629.39088 231.6
[M+K]+ 650.32022 238.1
[M+H-H2O]+ 594.35432 226.4
[M+HCOO]- 656.35526 234.2
[M+CH3COO]- 670.37091 257.9
[M+Na-2H]- 632.33173 225.9
[M]+ 611.35651 228.5
[M]- 611.35761 228.5
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

patents stripe