CID 491655

Schembl13708081

Structural Information

Molecular Formula
C34H49N5O9
SMILES
CC(C)COC(=O)N[C@H](C(=O)NC(CC1CC1)C(=O)NC(CC2CC2)C(=O)C(=O)NCC(=O)NC(C3=CC=CC=C3)C(=O)O)C(C)(C)C
InChI
InChI=1S/C34H49N5O9/c1-19(2)18-48-33(47)39-28(34(3,4)5)31(44)37-24(16-21-13-14-21)29(42)36-23(15-20-11-12-20)27(41)30(43)35-17-25(40)38-26(32(45)46)22-9-7-6-8-10-22/h6-10,19-21,23-24,26,28H,11-18H2,1-5H3,(H,35,43)(H,36,42)(H,37,44)(H,38,40)(H,39,47)(H,45,46)/t23?,24?,26?,28-/m1/s1
InChIKey
WNDFPXJGHVDQON-YCXUBWQMSA-N
Compound name
2-[[2-[[4-cyclopropyl-3-[[3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

671.353 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.36028 231.8
[M+Na]+ 694.34222 248.7
[M-H]- 670.34572 245.6
[M+NH4]+ 689.38682 246.4
[M+K]+ 710.31616 242.9
[M+H-H2O]+ 654.35026 235.3
[M+HCOO]- 716.35120 223.4
[M+CH3COO]- 730.36685 279.6
[M+Na-2H]- 692.32767 259.5
[M]+ 671.35245 236.6
[M]- 671.35355 236.6
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