CID 5271033

Acasp-d-gla-dif-leu-cha-cyo

Structural Information

Molecular Formula
C46H60N6O15S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)C(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C46H60N6O15S/c1-24(2)19-30(39(57)48-31(20-26-13-7-4-8-14-26)40(58)51-34(23-68)38(56)46(66)67)50-43(61)37(36(27-15-9-5-10-16-27)28-17-11-6-12-18-28)52-42(60)32(21-29(44(62)63)45(64)65)49-41(59)33(22-35(54)55)47-25(3)53/h5-6,9-12,15-18,24,26,29-34,36-37,68H,4,7-8,13-14,19-23H2,1-3H3,(H,47,53)(H,48,57)(H,49,59)(H,50,61)(H,51,58)(H,52,60)(H,54,55)(H,62,63)(H,64,65)(H,66,67)/t30-,31-,32+,33-,34-,37-/m0/s1
InChIKey
OQCQTLKVYVQDCU-JOJSBROQSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

968.3837 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.39098 297.6
[M+Na]+ 991.37292 293.8
[M-H]- 967.37642 307.4
[M+NH4]+ 986.41752 300.6
[M+K]+ 1007.3469 287.6
[M+H-H2O]+ 951.38096 272.5
[M+HCOO]- 1013.3819 300.4
[M+CH3COO]- 1027.3976 302.3
[M+Na-2H]- 989.35837 337.6
[M]+ 968.38315 341.6
[M]- 968.38425 341.6
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

No patent data available for this compound.