CID 9963211

Didemnin c

Structural Information

Molecular Formula
C52H82N6O14
SMILES
CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)O)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C(C)C)O
InChI
InChI=1S/C52H82N6O14/c1-15-30(8)42-40(60)26-41(61)72-45(29(6)7)44(62)31(9)46(63)53-36(23-27(2)3)50(67)58-22-16-17-37(58)51(68)57(13)39(25-34-18-20-35(70-14)21-19-34)52(69)71-33(11)43(48(65)54-42)55-47(64)38(24-28(4)5)56(12)49(66)32(10)59/h18-21,27-33,36-40,42-43,45,59-60H,15-17,22-26H2,1-14H3,(H,53,63)(H,54,65)(H,55,64)/t30-,31-,32-,33+,36-,37-,38+,39-,40-,42+,43-,45-/m0/s1
InChIKey
ZRSXZCRRAOVIJD-KNKJEZLASA-N
Compound name
(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-2-[[(2S)-2-hydroxypropanoyl]-methylamino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

119
References

49
Patents

1014.5889 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.5962 321.0
[M+Na]+ 1037.5781 325.0
[M+NH4]+ 1032.6227 324.6
[M+K]+ 1053.5521 323.8
[M-H]- 1013.5816 319.3
[M+Na-2H]- 1035.5636 339.4
[M]+ 1014.5884 323.7
[M]- 1014.5894 323.7
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