CID 122222

Dalda

Structural Information

Molecular Formula
C30H45N9O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1
InChIKey
UEVAHGMTRWGMTB-JBXUNAHCSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

76
References

418
Patents

611.3544 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.36168 247.0
[M+Na]+ 634.34362 248.4
[M-H]- 610.34712 248.0
[M+NH4]+ 629.38822 250.2
[M+K]+ 650.31756 248.5
[M+H-H2O]+ 594.35166 226.4
[M+HCOO]- 656.35260 251.1
[M+CH3COO]- 670.36825 288.1
[M+Na-2H]- 632.32907 285.8
[M]+ 611.35385 288.0
[M]- 611.35495 288.0
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

patents stripe