CID 10699692

Cryptophycin-23

Structural Information

Molecular Formula
C34H40Cl2N2O8
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@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C(=C4)Cl)O)Cl
InChI
InChI=1S/C34H40Cl2N2O8/c1-18(2)13-27-34(43)44-26(20(4)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(32(41)37-17-19(3)33(42)45-27)16-21-14-23(35)29(40)24(36)15-21/h5-10,12,14-15,18-20,25-27,30-31,40H,11,13,16-17H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t19-,20+,25-,26+,27+,30-,31-/m1/s1
InChIKey
WNKVYYZASJQZMX-YFBMXWBHSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-6-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

0
References

19
Patents

674.2162 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.22348 243.4
[M+Na]+ 697.20542 248.3
[M-H]- 673.20892 250.1
[M+NH4]+ 692.25002 229.9
[M+K]+ 713.17936 246.4
[M+H-H2O]+ 657.21346 238.9
[M+HCOO]- 719.21440 237.3
[M+CH3COO]- 733.23005 262.2
[M+Na-2H]- 695.19087 232.5
[M]+ 674.21565 246.2
[M]- 674.21675 246.2
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