CID 10604522

Cryptophycin 175

Structural Information

Molecular Formula
C35H42Cl2N2O7
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@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C(=C3)Cl)OC)Cl
InChI
InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9+,15-14+/t22-,23-,28-,29+,30+/m1/s1
InChIKey
WTWQLCDDGYJOLG-GAWFYVAGSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-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

1
References

0
Patents

672.2369 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.24418 258.3
[M+Na]+ 695.22612 262.0
[M-H]- 671.22962 262.0
[M+NH4]+ 690.27072 250.1
[M+K]+ 711.20006 257.4
[M+H-H2O]+ 655.23416 251.7
[M+HCOO]- 717.23510 252.9
[M+CH3COO]- 731.25075 262.7
[M+Na-2H]- 693.21157 245.6
[M]+ 672.23635 258.0
[M]- 672.23745 258.0
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.