CID 11169871

Cryptophycin 326

Structural Information

Molecular Formula
C34H40Cl2N2O8
SMILES
C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O1)CC(C)C)CC2=CC(=C(C(=C2)Cl)OC)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4
InChI
InChI=1S/C34H40Cl2N2O8/c1-19(2)15-27-34(42)45-26(20(3)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(33(41)37-14-13-29(40)44-27)18-21-16-23(35)32(43-4)24(36)17-21/h5-10,12,16-17,19-20,25-27,30-31H,11,13-15,18H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t20-,25+,26-,27-,30+,31+/m0/s1
InChIKey
CMKDWVQADDGVPU-QXLIMSJFSA-N
Compound name
(3S,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.2162 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.22348 243.8
[M+Na]+ 697.20542 248.4
[M-H]- 673.20892 251.2
[M+NH4]+ 692.25002 230.6
[M+K]+ 713.17936 247.0
[M+H-H2O]+ 657.21346 238.6
[M+HCOO]- 719.21440 239.0
[M+CH3COO]- 733.23005 262.3
[M+Na-2H]- 695.19087 233.7
[M]+ 674.21565 247.5
[M]- 674.21675 247.5
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.