CID 501822

1nap-o-ch2co-msa-(2s,3s)-ahpba-3dic-nh-tbu

Structural Information

Molecular Formula
C40H52N4O8S
SMILES
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C40H52N4O8S/c1-40(2,3)43-38(48)33-22-28-16-8-9-17-29(28)23-44(33)39(49)36(46)31(21-26-13-6-5-7-14-26)42-37(47)32(25-53(4,50)51)41-35(45)24-52-34-20-12-18-27-15-10-11-19-30(27)34/h5-7,10-15,18-20,28-29,31-33,36,46H,8-9,16-17,21-25H2,1-4H3,(H,41,45)(H,42,47)(H,43,48)/t28?,29?,31-,32-,33-,36-/m0/s1
InChIKey
VBIDGDLVBQVWLO-UVFJIMBVSA-N
Compound name
(3S)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.3506 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.35788 255.7
[M+Na]+ 771.33982 245.8
[M-H]- 747.34332 257.8
[M+NH4]+ 766.38442 248.6
[M+K]+ 787.31376 246.8
[M+H-H2O]+ 731.34786 246.2
[M+HCOO]- 793.34880 252.4
[M+CH3COO]- 807.36445 290.7
[M+Na-2H]- 769.32527 256.0
[M]+ 748.35005 253.4
[M]- 748.35115 253.4
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.