CID 15956010

Bdbm9748

Structural Information

Molecular Formula
C33H48N4O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]2C3CCC(C3)N2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H48N4O8/c1-8-12-23(26(39)29(41)34-18-24(38)44-19-20-13-10-9-11-14-20)35-28(40)25-21-15-16-22(17-21)37(25)30(42)27(32(2,3)4)36-31(43)45-33(5,6)7/h9-11,13-14,21-23,25,27H,8,12,15-19H2,1-7H3,(H,34,41)(H,35,40)(H,36,43)/t21?,22?,23?,25-,27+/m0/s1
InChIKey
VSLIGPCKTAQATB-PHGWGBOVSA-N
Compound name
benzyl 2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.3472 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.35448 248.1
[M+Na]+ 651.33642 242.0
[M-H]- 627.33992 250.5
[M+NH4]+ 646.38102 250.7
[M+K]+ 667.31036 244.8
[M+H-H2O]+ 611.34446 242.5
[M+HCOO]- 673.34540 256.1
[M+CH3COO]- 687.36105 272.0
[M+Na-2H]- 649.32187 241.8
[M]+ 628.34665 251.7
[M]- 628.34775 251.7
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.