CID 76096071

Cryptophycin 51

Structural Information

Molecular Formula
C36H45ClN2O7
SMILES
CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)CC2=CC(=C(C=C2)OC)Cl)C(C)C=CC3=CC=CC=C3
InChI
InChI=1S/C36H45ClN2O7/c1-23(2)19-31-34(42)45-29(24(3)15-16-25-11-8-7-9-12-25)13-10-14-32(40)39-28(21-26-17-18-30(44-6)27(37)20-26)33(41)38-22-36(4,5)35(43)46-31/h7-12,14-18,20,23-24,28-29,31H,13,19,21-22H2,1-6H3,(H,38,41)(H,39,40)
InChIKey
LTVIBOLRUXBENE-UHFFFAOYSA-N
Compound name
10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-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

652.2915 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.29878 256.0
[M+Na]+ 675.28072 259.1
[M-H]- 651.28422 260.0
[M+NH4]+ 670.32532 249.4
[M+K]+ 691.25466 255.5
[M+H-H2O]+ 635.28876 249.3
[M+HCOO]- 697.28970 254.9
[M+CH3COO]- 711.30535 260.5
[M+Na-2H]- 673.26617 245.4
[M]+ 652.29095 254.3
[M]- 652.29205 254.3
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.