CID 9939639

Cryptophycin 52

Structural Information

Molecular Formula
C36H45ClN2O8
SMILES
C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCC(C(=O)O[C@H](C(=O)O1)CC(C)C)(C)C)CC2=CC(=C(C=C2)OC)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4
InChI
InChI=1S/C36H45ClN2O8/c1-21(2)17-29-34(42)45-27(22(3)31-32(47-31)24-11-8-7-9-12-24)13-10-14-30(40)39-26(19-23-15-16-28(44-6)25(37)18-23)33(41)38-20-36(4,5)35(43)46-29/h7-12,14-16,18,21-22,26-27,29,31-32H,13,17,19-20H2,1-6H3,(H,38,41)(H,39,40)/b14-10+/t22-,26+,27-,29-,31+,32+/m0/s1
InChIKey
LSXOBYNBRKOTIQ-RQUBOUMQSA-N
Compound name
(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-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
3
Annotation Hits

35
References

4289
Patents

668.28644 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29372 247.8
[M+Na]+ 691.27566 252.3
[M-H]- 667.27916 255.8
[M+NH4]+ 686.32026 235.8
[M+K]+ 707.24960 252.4
[M+H-H2O]+ 651.28370 243.0
[M+HCOO]- 713.28464 246.5
[M+CH3COO]- 727.30029 264.3
[M+Na-2H]- 689.26111 238.5
[M]+ 668.28589 251.1
[M]- 668.28699 251.1
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