CID 11802061

Cryptophycin-49

Structural Information

Molecular Formula
C34H41ClN2O7
SMILES
CCC[C@H]1C(=O)O[C@@H](C/C=C/C(=O)N[C@@H](C(=O)NC[C@H](C(=O)O1)C)CC2=CC(=C(C=C2)OC)Cl)[C@H](C)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C34H41ClN2O7/c1-5-10-30-34(41)43-28(22(2)15-16-24-11-7-6-8-12-24)13-9-14-31(38)37-27(32(39)36-21-23(3)33(40)44-30)20-25-17-18-29(42-4)26(35)19-25/h6-9,11-12,14-19,22-23,27-28,30H,5,10,13,20-21H2,1-4H3,(H,36,39)(H,37,38)/b14-9+,16-15+/t22-,23-,27-,28+,30+/m1/s1
InChIKey
YEERJYOOOZZKJG-WZRSQFIPSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-3-propyl-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

624.26025 Da
Monoisotopic Mass

6.6
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

No patent data available for this compound.