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 287.5
[M+Na]+ 1033.5626 274.4
[M-H]- 1009.5661 291.0
[M+NH4]+ 1028.6072 285.2
[M+K]+ 1049.5365 283.4
[M+H-H2O]+ 993.57062 263.3
[M+HCOO]- 1055.5716 284.2
[M+CH3COO]- 1069.5872 285.5
[M+Na-2H]- 1031.5480 336.6
[M]+ 1010.5728 302.4
[M]- 1010.5739 302.4
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