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 289.3
[M+Na]+ 989.56152 278.5
[M-H]- 965.56502 292.5
[M+NH4]+ 984.60612 288.1
[M+K]+ 1005.5355 286.0
[M+H-H2O]+ 949.56956 265.5
[M+HCOO]- 1011.5705 287.3
[M+CH3COO]- 1025.5862 288.8
[M+Na-2H]- 987.54697 337.7
[M]+ 966.57175 312.0
[M]- 966.57285 312.0
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