CID 155802103

Cryptophycin 63

Structural Information

Molecular Formula
C34H42Cl2N2O8
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[C@@H]([C@@H](C2=CC=CC=C2)Cl)O)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C34H42Cl2N2O8/c1-20(2)15-29-34(43)45-24(18-27(39)31(36)23-9-6-5-7-10-23)11-8-12-30(40)38-26(32(41)37-19-21(3)33(42)46-29)17-22-13-14-28(44-4)25(35)16-22/h5-10,12-14,16,20-21,24,26-27,29,31,39H,11,15,17-19H2,1-4H3,(H,37,41)(H,38,40)/b12-8+/t21-,24+,26-,27+,29-,31-/m1/s1
InChIKey
HXIRQOOASMSNNB-YNRVWBGASA-N
Compound name
(3R,6R,10R,13E,16S)-16-[(2S,3R)-3-chloro-2-hydroxy-3-phenylpropyl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-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

676.2318 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.23908 253.2
[M+Na]+ 699.22102 255.1
[M-H]- 675.22452 255.8
[M+NH4]+ 694.26562 243.8
[M+K]+ 715.19496 252.3
[M+H-H2O]+ 659.22906 247.3
[M+HCOO]- 721.23000 246.0
[M+CH3COO]- 735.24565 261.1
[M+Na-2H]- 697.20647 241.2
[M]+ 676.23125 252.4
[M]- 676.23235 252.4
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.