CID 71499515

Carmaphycin a

Structural Information

Molecular Formula
C25H45N3O6S
SMILES
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCS(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C
InChI
InChI=1S/C25H45N3O6S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-35(7)33)23(31)27-19(14-16(2)3)22(30)25(6)15-34-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29)/t18-,19-,21-,25+,35?/m0/s1
InChIKey
KLYPRXGLYCCNGZ-PFIKXURKSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

515.3029 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.31018 229.0
[M+Na]+ 538.29212 244.6
[M-H]- 514.29562 235.6
[M+NH4]+ 533.33672 243.2
[M+K]+ 554.26606 214.4
[M+H-H2O]+ 498.30016 211.2
[M+HCOO]- 560.30110 222.2
[M+CH3COO]- 574.31675 254.8
[M+Na-2H]- 536.27757 208.8
[M]+ 515.30235 232.3
[M]- 515.30345 232.3
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