CID 10794382
Cryptophycin 54
Structural Information
- Molecular Formula
- C35H43ClN2O8
- SMILES
- CC[C@H](C)[C@H]1C(=O)O[C@@H](C/C=C/C(=O)N[C@@H](C(=O)NC[C@H](C(=O)O1)C)CC2=CC(=C(C=C2)OC)Cl)[C@H](C)[C@@H]3[C@H](O3)C4=CC=CC=C4
- InChI
- InChI=1S/C35H43ClN2O8/c1-6-20(2)30-35(42)44-27(22(4)31-32(45-31)24-11-8-7-9-12-24)13-10-14-29(39)38-26(33(40)37-19-21(3)34(41)46-30)18-23-15-16-28(43-5)25(36)17-23/h7-12,14-17,20-22,26-27,30-32H,6,13,18-19H2,1-5H3,(H,37,40)(H,38,39)/b14-10+/t20-,21+,22-,26+,27-,30-,31+,32+/m0/s1
- InChIKey
- LFFZZUVEDYUSEH-JVQJDRCSSA-N
- Compound name
- (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-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
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 655.27808 | 245.7 |
[M+Na]+ | 677.26002 | 249.9 |
[M-H]- | 653.26352 | 253.7 |
[M+NH4]+ | 672.30462 | 232.3 |
[M+K]+ | 693.23396 | 248.6 |
[M+H-H2O]+ | 637.26806 | 240.1 |
[M+HCOO]- | 699.26900 | 245.0 |
[M+CH3COO]- | 713.28465 | 262.2 |
[M+Na-2H]- | 675.24547 | 235.4 |
[M]+ | 654.27025 | 248.1 |
[M]- | 654.27135 | 248.1 |
Literature stripe
Patent stripe
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