CID 5486529

Danmme

Structural Information

Molecular Formula
C29H40N6O6S
SMILES
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CCSC)NC)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C29H40N6O6S/c1-18(33-27(39)22(30)15-20-9-11-21(36)12-10-20)26(38)32-17-25(37)34-24(16-19-7-5-4-6-8-19)29(41)35-28(40)23(31-2)13-14-42-3/h4-12,18,22-24,31,36H,13-17,30H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40,41)/t18-,22+,23+,24+/m1/s1
InChIKey
SVEWNGAVTOVJOT-JMBSJVKXSA-N
Compound name
(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-(methylamino)-4-methylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

600.273 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.280276 242.4
[M+Na]+ 623.262218 234.8
[M-H]- 599.265724 243.6
[M+NH4]+ 618.306823 240.6
[M+K]+ 639.236158 234.7
[M+H-H2O]+ 583.270260 231.0
[M+HCOO]- 645.271201 253.0
[M+CH3COO]- 659.286851 273.3
[M+Na-2H]- 621.247666 235.1
[M]+ 600.27245142 240.9
[M]- 600.27354858 240.9
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

No patent data available for this compound.