CID 21591965

Cryptophycin 176

Structural Information

Molecular Formula
C33H39ClN2O8
SMILES
C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O1)CC(C)C)CC2=CC(=C(C=C2)O)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4
InChI
InChI=1S/C33H39ClN2O8/c1-19(2)16-27-33(41)43-26(20(3)30-31(44-30)22-8-5-4-6-9-22)10-7-11-28(38)36-24(32(40)35-15-14-29(39)42-27)18-21-12-13-25(37)23(34)17-21/h4-9,11-13,17,19-20,24,26-27,30-31,37H,10,14-16,18H2,1-3H3,(H,35,40)(H,36,38)/b11-7+/t20-,24+,26-,27-,30+,31+/m0/s1
InChIKey
ZOBPQYRFOOKIQZ-JZZSZVNESA-N
Compound name
(3S,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-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

626.2395 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.24678 236.6
[M+Na]+ 649.22872 240.4
[M-H]- 625.23222 243.4
[M+NH4]+ 644.27332 223.5
[M+K]+ 665.20266 238.9
[M+H-H2O]+ 609.23676 231.4
[M+HCOO]- 671.23770 235.3
[M+CH3COO]- 685.25335 254.0
[M+Na-2H]- 647.21417 227.6
[M]+ 626.23895 236.5
[M]- 626.24005 236.5
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.