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

1
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

patents stripe