CID 3058288

Myroridin k(sub b)

Structural Information

Molecular Formula
C41H74N18O12
SMILES
C[C@H]([C@@H](C(=O)N[C@H](CCCN)C(=O)N[C@@H](CC(CN=C(N)N)O)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C[C@@H](CN=C(N)N)O)NC(=O)[C@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C41H74N18O12/c1-20(60)31(59-34(66)27(7-3-13-43)54-35(67)28(16-23(62)18-52-40(47)48)56-32(64)25(44)5-4-14-51-39(45)46)37(69)55-26(6-2-12-42)33(65)57-29(17-24(63)19-53-41(49)50)36(68)58-30(38(70)71)15-21-8-10-22(61)11-9-21/h8-11,20,23-31,60-63H,2-7,12-19,42-44H2,1H3,(H,54,67)(H,55,69)(H,56,64)(H,57,65)(H,58,68)(H,59,66)(H,70,71)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t20-,23+,24?,25+,26-,27-,28+,29+,30-,31+/m1/s1
InChIKey
QATCZNUORRNHKJ-NQMBLXEBSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1010.57336 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.5806 313.7
[M+Na]+ 1033.5626 323.6
[M+NH4]+ 1028.6072 326.4
[M+K]+ 1049.5365 308.2
[M-H]- 1009.5661 321.2
[M+Na-2H]- 1031.5480 340.6
[M]+ 1010.5728 325.8
[M]- 1010.5739 325.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe