CID 155802051

Cryptophycin 10

Structural Information

Molecular Formula
C30H39ClN2O8
SMILES
C[C@H](CNC(=O)[C@@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]([C@H](C2=CC=CC=C2)OC)O)O)C(=O)O
InChI
InChI=1S/C30H39ClN2O8/c1-18(30(38)39)17-32-29(37)23(16-20-13-14-25(40-3)22(31)15-20)33-26(35)12-8-11-24(34)19(2)27(36)28(41-4)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,34,36H,11,16-17H2,1-4H3,(H,32,37)(H,33,35)(H,38,39)/b12-8+/t18-,19+,23-,24+,27-,28+/m1/s1
InChIKey
FTJYIKGBCOJBMK-JIQHABPYSA-N
Compound name
(2R)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7-dihydroxy-8-methoxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

590.2395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.24678 237.0
[M+Na]+ 613.22872 233.6
[M-H]- 589.23222 237.7
[M+NH4]+ 608.27332 237.0
[M+K]+ 629.20266 232.6
[M+H-H2O]+ 573.23676 229.1
[M+HCOO]- 635.23770 243.1
[M+CH3COO]- 649.25335 258.5
[M+Na-2H]- 611.21417 226.2
[M]+ 590.23895 241.3
[M]- 590.24005 241.3
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