CID 3058287

Myroridin ka

Structural Information

Molecular Formula
C41H74N16O11
SMILES
C[C@H]([C@@H](C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCCN)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/C41H74N16O11/c1-22(58)32(57-36(64)29(10-5-17-44)53-37(65)30(20-25(60)21-51-41(48)49)55-33(61)26(45)7-6-18-50-40(46)47)38(66)54-28(9-4-16-43)34(62)52-27(8-2-3-15-42)35(63)56-31(39(67)68)19-23-11-13-24(59)14-12-23/h11-14,22,25-32,58-60H,2-10,15-21,42-45H2,1H3,(H,52,62)(H,53,65)(H,54,66)(H,55,61)(H,56,63)(H,57,64)(H,67,68)(H4,46,47,50)(H4,48,49,51)/t22-,25+,26+,27+,28-,29-,30+,31-,32+/m1/s1
InChIKey
WBVFBXZGHGWBRE-RZOMMOEVSA-N
Compound name
(2R)-2-[[(2S)-6-amino-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]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

966.5723 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.57958 306.4
[M+Na]+ 989.56152 315.4
[M+NH4]+ 984.60612 317.8
[M+K]+ 1005.5355 300.5
[M-H]- 965.56502 312.3
[M+Na-2H]- 987.54697 332.4
[M]+ 966.57175 317.1
[M]- 966.57285 317.1
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