CID 155802302

Cryptophycin 66

Structural Information

Molecular Formula
C30H38ClN3O6
SMILES
C[C@@H](CNC(=O)[C@@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)C=CC[C@H]([C@@H](C)[C@H]2[C@H](O2)C3=CC=CC=C3)O)C(=O)NC
InChI
InChI=1S/C30H38ClN3O6/c1-18(29(37)32-3)17-33-30(38)23(16-20-13-14-25(39-4)22(31)15-20)34-26(36)12-8-11-24(35)19(2)27-28(40-27)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,35H,11,16-17H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/t18-,19+,23+,24+,27-,28+/m0/s1
InChIKey
RFZXLZAUDICPSI-CUMHWKNSSA-N
Compound name
(5R,6R)-N-[(2R)-3-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]amino]-1-oxopropan-2-yl]-5-hydroxy-6-[(2S,3R)-3-phenyloxiran-2-yl]hept-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.24493 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.25221 226.6
[M+Na]+ 594.23415 227.1
[M-H]- 570.23765 234.4
[M+NH4]+ 589.27875 223.9
[M+K]+ 610.20809 223.5
[M+H-H2O]+ 554.24219 218.7
[M+HCOO]- 616.24313 238.2
[M+CH3COO]- 630.25878 261.4
[M+Na-2H]- 592.21960 220.3
[M]+ 571.24438 234.6
[M]- 571.24548 234.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.