CID 10769731

Cryptophycin 43

Structural Information

Molecular Formula
C34H42N2O7
SMILES
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC=C(C=C3)O
InChI
InChI=1S/C34H42N2O7/c1-22(2)19-30-34(41)42-29(23(3)13-14-25-9-6-5-7-10-25)11-8-12-31(38)36-28(20-26-15-17-27(37)18-16-26)32(39)35-21-24(4)33(40)43-30/h5-10,12-18,22-24,28-30,37H,11,19-21H2,1-4H3,(H,35,39)(H,36,38)/b12-8+,14-13+/t23-,24-,28-,29+,30+/m1/s1
InChIKey
MPPCENBEKXDXSB-WGEPZXCHSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2992 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.30648 244.1
[M+Na]+ 613.28842 245.0
[M-H]- 589.29192 246.4
[M+NH4]+ 608.33302 235.9
[M+K]+ 629.26236 241.4
[M+H-H2O]+ 573.29646 236.6
[M+HCOO]- 635.29740 246.5
[M+CH3COO]- 649.31305 249.2
[M+Na-2H]- 611.27387 233.4
[M]+ 590.29865 236.5
[M]- 590.29975 236.5
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

No patent data available for this compound.