CID 10508182

Cryptophycin 28

Structural Information

Molecular Formula
C34H41ClN2O7
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=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C34H41ClN2O7/c1-22(2)18-30-34(41)43-26(13-8-12-24-10-6-5-7-11-24)14-9-15-31(38)37-28(32(39)36-21-23(3)33(40)44-30)20-25-16-17-29(42-4)27(35)19-25/h5-12,15-17,19,22-23,26,28,30H,13-14,18,20-21H2,1-4H3,(H,36,39)(H,37,38)/b12-8+,15-9+/t23-,26-,28-,30+/m1/s1
InChIKey
YMZVKVLSUBCSND-DWEOSBBHSA-N
Compound name
(3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-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

23
Patents

624.26025 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.26753 251.6
[M+Na]+ 647.24947 254.8
[M-H]- 623.25297 255.5
[M+NH4]+ 642.29407 244.1
[M+K]+ 663.22341 250.2
[M+H-H2O]+ 607.25751 244.0
[M+HCOO]- 669.25845 252.0
[M+CH3COO]- 683.27410 254.6
[M+Na-2H]- 645.23492 241.2
[M]+ 624.25970 249.2
[M]- 624.26080 249.2
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