CID 155802206

Scytodecamide

Structural Information

Molecular Formula
C47H85N11O12
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC
InChI
InChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66)/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+/m1/s1
InChIKey
MWUJXBWFBABTFB-RERDJVLRSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2S,3R)-3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

995.63794 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.64522 322.3
[M+Na]+ 1018.6272 312.8
[M-H]- 994.63066 330.4
[M+NH4]+ 1013.6718 322.8
[M+K]+ 1034.6011 312.3
[M+H-H2O]+ 978.63520 297.1
[M+HCOO]- 1040.6361 321.6
[M+CH3COO]- 1054.6518 322.7
[M+Na-2H]- 1016.6126 363.5
[M]+ 995.63739 358.4
[M]- 995.63849 358.4
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

No patent data available for this compound.